21593622
  -OEChem-04282423532D

 74 78  0     1  0  0  0  0  0999 V2000
    6.8671   -2.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1678    4.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8420    0.9520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5622    1.7046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2628    2.7022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2331    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5447    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2759    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    2.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    3.5033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6141    1.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1598    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524    3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2134    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843   -0.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -3.5725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350   -4.0725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690   -2.5725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -3.5725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    0.7629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0092    3.5135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    0.4156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1653    2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.8751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7606    0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8162    1.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4808    0.4131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4867    3.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    3.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1288    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -1.4699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4464   -0.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6627    0.5322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5304    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    1.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680    3.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0849    3.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7322    1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9189    2.4998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6789    4.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8029    4.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    3.7245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720   -0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379   -1.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    5.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.3825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 29  1  1  1  0  0  0
  2 27  1  0  0  0  0
  2 65  1  0  0  0  0
  3 27  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
 30  5  1  6  0  0  0
  5 69  1  0  0  0  0
 31  6  1  1  0  0  0
  6 72  1  0  0  0  0
 33  7  1  6  0  0  0
  7 73  1  0  0  0  0
  8 34  1  0  0  0  0
  8 74  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  6  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  1  0  0  0
 19 27  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 28  2  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 31  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  1  0  0  0  0
 31 66  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 32 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21593622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
862

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAYAAAAA0YMEABgAAAADAAAAAGgAACAAAD1SwgAMCCAAABgCIAgDSCAAAAAAgAAAAAAEAAAgRFBIAIQAiQAAFgAAHIAHI6PyPgAAAAAAAAADAAAYAACAAAYAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylene-13-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-5-tetracyclo[11.2.1.01,10.04,9]hexadecanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,4<I>S</I>,5<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>)-5,9-dimethyl-14-methylidene-13-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,4S,5R,9S,10R,13S)-13-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,9-dimethyl-14-methylidene-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H40O8/c1-14-11-25-9-5-16-23(2,7-4-8-24(16,3)22(31)32)17(25)6-10-26(14,13-25)34-21-20(30)19(29)18(28)15(12-27)33-21/h15-21,27-30H,1,4-13H2,2-3H3,(H,31,32)/t15-,16+,17+,18-,19+,20-,21+,23-,24-,25-,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QSIDJGUAAUSPMG-CULFPKEHSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
480.27231823

> <PUBCHEM_MOLECULAR_FORMULA>
C26H40O8

> <PUBCHEM_MOLECULAR_WEIGHT>
480.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)O)(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.27231823

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
14  1  6
29  1  5
10  35  5
11  23  6
12  36  5
19  26  5
32  34  5
30  5  6
31  6  5
33  7  6
9  15  6

$$$$
