101127372
  -OEChem-04232403132D

 73 78  0     1  0  0  0  0  0999 V2000
    5.6604   -1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3550   -2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -2.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6697    1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204    2.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4490   -3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7858   -0.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3445   -2.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6720    1.4240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    3.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709   -1.2121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7049   -0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4369   -0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7049    0.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5548   -2.2536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8109    0.8225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4369    0.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5709    0.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049    0.3087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8109   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -1.2190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3550   -1.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9049   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642    1.8326    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4529   -2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9594    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2528    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3001    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1253   -1.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2758    0.5059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1452    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214   -2.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0475    0.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.8705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694    1.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1724    1.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -1.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8181   -2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6650   -2.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -0.6269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -1.3167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6130   -0.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8399    0.0979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9930    0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264    2.4310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866    0.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2201    1.6217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104    2.8916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    3.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250    1.0082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -0.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    0.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478   -0.8045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -0.4645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8346    0.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    0.9832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    2.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6944    3.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9201    3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2878    1.4960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 16  1  0  0  0  0
  2 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
  6 27  2  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 34  2  0  0  0  0
  9 36  2  0  0  0  0
 37 10  1  1  0  0  0
 10 73  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 13 23  1  1  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 25  1  6  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  6  0  0  0
 16 27  1  0  0  0  0
 16 41  1  6  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  0  0  0  0
 20 46  1  6  0  0  0
 21 24  1  0  0  0  0
 22 30  1  6  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 31  1  0  0  0  0
 26 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 31 34  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 35 37  1  0  0  0  0
 35 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 39  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101127372

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAEgAAAQAAAAA0YIAABIkAAADQAAAAGgAACAAAD1SwgAMCCAAABgCIAqDSCAIAAAAgAAAACAFAAEgRFBYAIQQCEAAFoAAOMYPK7vzvgAAAAAAAAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2R,4S,7R,8S,11R,12R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1R,2R,4S,7R,8S,11R,12R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]eicosan-13-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>R</I>,4<I>S</I>,7<I>R</I>,8<I>S</I>,11<I>R</I>,12<I>R</I>,18<I>R</I>)-7-[(2<I>S</I>)-2-hydroxy-5-oxo-2<I>H</I>-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.0<SUP>2,4</SUP>.0<SUP>2,8</SUP>.0<SUP>12,18</SUP>]icosan-13-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(1R,2R,4S,7R,8S,11R,12R,18R)-7-[(2S)-2-hydroxy-5-oxo-2H-furan-4-yl]-1,8,12,17,17-pentamethyl-5,15,20-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2R,4S,7R,8S,11R,12R,18R)-1,8,12,17,17-pentamethyl-5,15,20-tris(oxidanylidene)-7-[(2S)-2-oxidanyl-5-oxidanylidene-2H-furan-4-yl]-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-13-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1R,2R,4S,7R,8S,11R,12R,18R)-7-[(2S)-2-hydroxy-5-keto-2H-furan-4-yl]-5,15,20-triketo-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]eicosan-13-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H34O11/c1-12(29)35-17-11-19(32)38-24(2,3)15-10-16(30)27(6)14(26(15,17)5)7-8-25(4)20(13-9-18(31)36-22(13)33)37-23(34)21-28(25,27)39-21/h9,14-15,17-18,20-21,31H,7-8,10-11H2,1-6H3/t14-,15+,17?,18+,20+,21-,25+,26-,27+,28-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZYTRZCSXUOZYBK-OSQFVGJVSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
546.21011190

> <PUBCHEM_MOLECULAR_FORMULA>
C28H34O11

> <PUBCHEM_MOLECULAR_WEIGHT>
546.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1CC(=O)OC(C2C1(C3CCC4(C(OC(=O)C5C4(C3(C(=O)C2)C)O5)C6=CC(OC6=O)O)C)C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@]4([C@@H](OC(=O)[C@@H]5[C@@]4([C@@]3(C(=O)C2)C)O5)C6=C[C@H](OC6=O)O)C)C)(C)C

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.21011190

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  1  5
37  10  5
13  23  5
14  25  6
15  40  6
16  41  6
17  29  5
20  46  6
22  30  6
26  5  3

$$$$
