122201289
  -OEChem-06192203022D

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    9.2713    2.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5175    4.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8747    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0030   -4.9478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 79  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122201289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1050

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAEgAFBIAAQAAUAAEwAAIEYOIzPDPgAAAAAAAAAAAAAQAACAAAYAADAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h13,16,18,20,22,24,31,34H,8-12,14-15H2,1-7H3,(H,35,36)/b17-13+/t16-,18+,20-,22+,24+,28+,29-,30-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUAXRALNWSHMRJ-YCEDVEOHSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
500.31378912

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O6

> <PUBCHEM_MOLECULAR_WEIGHT>
500.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(C=C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C[C@@H](/C=C(\C)/C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
500.31378912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
10  1  6
12  25  5
16  43  6
18  29  6
32  4  6
7  19  5
8  20  6
9  37  6

$$$$
