6741
  -OEChem-04262416342D

 57 60  0     1  0  0  0  0  0999 V2000
    8.0319    2.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.4083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6610    0.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.0917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -0.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9229    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -1.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1493    1.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    0.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6489   -2.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4830   -0.7535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2664   -0.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3972    0.5167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    2.0667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610    1.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -0.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -0.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    0.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838    1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -2.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -1.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -2.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787    0.5801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    0.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361    0.7688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476    2.8081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    2.2117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289   -2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   -3.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -2.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.6264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7146    1.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5074    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -0.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4382    1.9078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 48  1  0  0  0  0
 12  2  1  1  0  0  0
  2 49  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  1  0  0  0  0
  4 57  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 28  1  6  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 29  1  1  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  6  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  1  0  0  0
 14 22  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGDAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAIAAAAgAAAICAFAAEgAEBIAAQAAQAAFgAAIAYPIzPDPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-6,10,13-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S,8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VHRSUDSXCMQTMA-PJHHCJLFSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
374.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
374.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
10  1  6
14  21  5
17  23  6
12  2  5
6  18  5
7  28  6
8  29  5
9  30  6

$$$$