5281317
  -OEChem-06252205302D

 88 91  0     1  0  0  0  0  0999 V2000
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    5.3307   -0.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1362    0.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -1.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7425    3.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    4.7179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9288   -0.7518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -1.7518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2868   -2.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2787   -3.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.3075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2352    0.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4964    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7640    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5578    3.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9703    1.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    3.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0317    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3085   -4.4100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3109   -5.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -5.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -4.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5977    0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.4955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8889    1.1987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3715    3.0722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1645    3.9233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4300    4.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9511    3.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3636    1.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0981    1.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5769    1.9662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1596    3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6384    4.3077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9039    4.7865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  6  0  0  0
  1 65  1  0  0  0  0
  2 18  2  0  0  0  0
 22  3  1  1  0  0  0
  3 75  1  0  0  0  0
  4 24  1  0  0  0  0
  4 76  1  0  0  0  0
 29  5  1  1  0  0  0
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 14 43  1  0  0  0  0
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 17 25  1  0  0  0  0
 17 48  1  6  0  0  0
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 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 28  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
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 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 31 34  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 35  2  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 40  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281317

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAICAFAAEgAFBYAIQACUAAF4AAIIYOKzPDPgAAAAAAAAADAAAQAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-1,1-dimethyl-4-oxo-hex-2-enyl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>,6<I>R</I>)-6-[(3<I>S</I>,8<I>S</I>,9<I>R</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,16-bis(oxidanyl)-11-oxidanylidene-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-6-oxidanyl-5-oxidanylidene-hept-3-en-2-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E,5R)-5-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-11-keto-4,4,13,14-tetramethyl-9-methylol-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-hydroxy-4-keto-1,1-dimethyl-hex-2-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DGIGXLXLGBAJJN-TUOUHCSQSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
560.33491849

> <PUBCHEM_MOLECULAR_FORMULA>
C32H48O8

> <PUBCHEM_MOLECULAR_WEIGHT>
560.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CCC(C4(C)C)O)CO)C)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)CO)C)C)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
560.33491849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  6
10  21  5
11  41  5
12  24  5
13  42  6
17  48  6
22  3  5
29  5  5
9  20  6

$$$$
