75596449
  -OEChem-04282423112D

 77 82  0     1  0  0  0  0  0999 V2000
   12.7360    0.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6657    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704    2.0983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573    2.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1711    3.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.0150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.1972    0.9850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1889    0.9891    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1482   -0.3240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1889   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1584    1.2105    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9845    0.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1482    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4573   -1.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3312   -2.5150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4651   -3.0150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.5150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.5283    3.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435    3.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9008    2.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2015    4.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    2.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    1.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5689   -0.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1906   -0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923    1.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6022    0.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1904    1.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4657    2.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8552    2.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8676   -1.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6489   -1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0469   -1.0835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3603    2.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.8950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.5401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1128    1.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    4.6263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    2.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    4.9076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9633    3.6666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 21  1  0  0  0  0
  3 58  1  0  0  0  0
  4 24  1  0  0  0  0
  4 30  1  0  0  0  0
  5 23  2  0  0  0  0
  6 26  1  0  0  0  0
  6 29  1  0  0  0  0
  7 27  1  0  0  0  0
  7 63  1  0  0  0  0
  8 28  1  0  0  0  0
  8 66  1  0  0  0  0
  9 31  1  0  0  0  0
  9 67  1  0  0  0  0
 10 30  2  0  0  0  0
 11 32  1  0  0  0  0
 11 38  1  0  0  0  0
 12 38  2  0  0  0  0
 13 43  1  0  0  0  0
 13 75  1  0  0  0  0
 14 44  1  0  0  0  0
 14 76  1  0  0  0  0
 15 45  1  0  0  0  0
 15 77  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 27  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 59  1  0  0  0  0
 28 31  1  0  0  0  0
 28 60  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 61  1  0  0  0  0
 30 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 68  1  0  0  0  0
 35 37  2  0  0  0  0
 35 69  1  0  0  0  0
 36 39  2  0  0  0  0
 36 70  1  0  0  0  0
 37 39  1  0  0  0  0
 37 71  1  0  0  0  0
 38 40  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 44  1  0  0  0  0
 41 73  1  0  0  0  0
 42 43  2  0  0  0  0
 42 74  1  0  0  0  0
 43 45  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75596449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAABgASAAAAA0YMEABIAAAAABQAAAGgAACAAAD1SwmAMyDoAABgCIAiDSCAACAAAkIAAIiAEGiMgZNzaCNRqicQEl4BUPuYfK7PzPoAABCAAAQADCAAYQADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[[9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
3,4,5-trihydroxybenzoic acid [6-[[9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[6-[[9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.0<SUP>3,9</SUP>]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_NAME>
[6-[[9-(benzoyloxymethyl)-4-hydroxy-6-methyl-8-oxo-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[[6-methyl-4-oxidanyl-8-oxidanylidene-9-(phenylcarbonyloxymethyl)-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4,5-trihydroxybenzoic acid [6-[[9-(benzoyloxymethyl)-4-hydroxy-8-keto-6-methyl-7-oxatricyclo[4.3.0.03,9]nonan-1-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H32O15/c1-28-10-18(33)15-9-30(28,29(15,27(40)45-28)12-42-24(38)13-5-3-2-4-6-13)44-26-23(37)22(36)21(35)19(43-26)11-41-25(39)14-7-16(31)20(34)17(32)8-14/h2-8,15,18-19,21-23,26,31-37H,9-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
NKYKOCKNAQIWRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
632.17412031

> <PUBCHEM_MOLECULAR_FORMULA>
C30H32O15

> <PUBCHEM_MOLECULAR_WEIGHT>
632.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CC(C3CC1(C3(C(=O)O2)COC(=O)C4=CC=CC=C4)OC5C(C(C(C(O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
632.17412031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
10

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  20  3
17  24  3
18  20  3
19  25  3
26  2  3
29  32  3
21  3  3
33  34  8
33  35  8
34  36  8
35  37  8
36  39  8
37  39  8
40  41  8
40  42  8
41  44  8
42  43  8
43  45  8
44  45  8
27  7  3
28  8  3
31  9  3

$$$$
