15427810
  -OEChem-04292400282D

 81 84  0     1  0  0  0  0  0999 V2000
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    5.3307    0.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8070    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0532    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4104    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.1968   -0.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.8116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288    0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7780    0.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  2  1  1  0  0  0
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 33  5  1  6  0  0  0
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 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 33 34  1  0  0  0  0
 33 75  1  0  0  0  0
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 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15427810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEgAAIEYOK6vSvgAAAAAAAAABAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E,4S,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E,4S,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-2-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>,4<I>S</I>,6<I>R</I>)-6-[(3<I>S</I>,5<I>R</I>,7<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,17<I>R</I>)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E,4S,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylhept-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E,4S,6R)-2-methyl-4-oxidanyl-6-[(3S,5R,7S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-bis(oxidanyl)-11,15-bis(oxidanylidene)-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E,4S,6R)-6-[(3S,5R,7S,10S,13R,14R,17R)-3,7-dihydroxy-11,15-diketo-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methyl-hept-2-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h11,15,17-19,21-22,31-32,34H,8-10,12-14H2,1-7H3,(H,36,37)/b16-11+/t15-,17+,18-,19+,21+,22+,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MIWGXXQCEDNROQ-UZOYOLKESA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
516.30870374

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O7

> <PUBCHEM_MOLECULAR_WEIGHT>
516.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(C=C(C)C(=O)O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.30870374

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
10  28  5
11  38  6
12  39  6
22  2  5
24  32  6
33  5  6
8  25  5
9  27  6

$$$$
