5753
  -OEChem-01041012412D

 55 58  0     1  0  0  0  0  0999 V2000
    4.7950    0.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    2.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7208    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3931    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -1.2208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610   -0.7208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7510   -1.2277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271    0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    0.5839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6610    0.2792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -2.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -2.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -2.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    1.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -1.5661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972   -0.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9019    1.0233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    0.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -1.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.8427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -2.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.8992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -3.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -3.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -0.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -0.1816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -0.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.3992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6490    1.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    1.6533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    2.8190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  1  0  0  0
  1 51  1  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4 25  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  1  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  1  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5753

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAyYIAAAAAAAGDIAAAAGgAACAAADxSggAICAAAAAgCIAqBSAAIAAAAgAAAACAFAAEgAEBIAAQAAQAAEgAAIAQOIzPDPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

> <PUBCHEM_NIST_INCHI>
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
346.214409

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4605

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.214409

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
20

> <PUBCHEM_SUBSTANCE_ID>
48018879

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
BSPBio_000444

> <PUBCHEM_SUBSTANCE_SYNONYM>
BSPBio_000444

> <PUBCHEM_XREF_EXT_ID>
BSPBio_000444

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chembank.broad.harvard.edu

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chembank.broad.harvard.edu/chemistry/viewMolecule.htm?cbid=3054850

> <PUBCHEM_CID_ASSOCIATIONS>
5753  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  1  5
11  21  5
5  26  6
6  17  5
7  27  5
8  28  6
9  20  5

$$$$