9806190
  -OEChem-05112415292D

 76 80  0     1  0  0  0  0  0999 V2000
    8.7010    1.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    1.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5842   -0.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -3.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622   -0.9509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0084    0.3538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962   -1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -1.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -0.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0031    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -3.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4933   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5895   -0.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4767   -3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -1.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9106    2.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1686    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1706   -1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6683   -1.4242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9  1  1  6  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
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  7  9  1  0  0  0  0
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 22 25  2  0  0  0  0
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 37 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9806190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIEAAAAAAGCBAAAAHgAAAAAAD0yhmAYyyIMABACIAqTSSAKCAAAhAgAIiAFIZMgIIDLAkZWGIAhlgABIyQeYyPCPiAAAAAAAAACQAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxy-1-oxoethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(8<I>S</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_NAME>
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-17-(2-methoxyethanoyl)-13-methyl-3-oxidanylidene-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(8S,11R,13S,14S,17R)-11-[4-(dimethylamino)phenyl]-3-keto-17-(2-methoxyacetyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H39NO5/c1-19(33)37-31(28(35)18-36-5)15-14-27-25-12-8-21-16-23(34)11-13-24(21)29(25)26(17-30(27,31)2)20-6-9-22(10-7-20)32(3)4/h6-7,9-10,16,25-27H,8,11-15,17-18H2,1-5H3/t25-,26+,27-,30-,31-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JVBGZFRPTRKSBB-MJBQOYBXSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
505.28282334

> <PUBCHEM_MOLECULAR_FORMULA>
C31H39NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
505.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)C(=O)COC

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.28282334

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
9  1  6
10  39  5
14  21  5
21  28  8
21  29  8
28  31  8
29  32  8
31  34  8
32  34  8
7  16  5
8  38  6

$$$$