3035019
  -OEChem-05122407002D

 59 63  0     1  0  0  0  0  0999 V2000
    7.7848    2.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5454    3.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -1.0254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6591   -1.5254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8831   -1.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251   -0.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5251   -1.0254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8751   -2.5739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7931   -0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6591    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -2.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    0.2793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7771   -3.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908   -0.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    1.2298    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0084   -1.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7336    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956    2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7353    2.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -0.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3985   -1.9447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6151   -1.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -3.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    0.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    0.9495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -3.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -2.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111    0.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -3.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645   -0.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -3.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -3.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -1.9195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108   -0.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708   -0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -0.5254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9423    1.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038   -0.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -1.5975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -2.4703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -3.1632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    0.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3503    1.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    2.4555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7342    1.6258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  6  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  1  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7 16  1  0  0  0  0
  7 28  1  1  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 36  1  6  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 21  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 51  1  1  0  0  0
 21 22  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035019

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAASIAAAAwYMAAAAAAAEDAAAAAGgAAAAAADwCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOKyPCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxolanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>R</I>)-4-[(8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>S</I>,14<I>R</I>,17<I>R</I>)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

> <PUBCHEM_IUPAC_NAME>
(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R)-4-[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]tetrahydrofuran-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H34O2/c1-22-11-4-3-5-16(22)6-7-17-19-9-8-18(15-13-21(24)25-14-15)23(19,2)12-10-20(17)22/h8-9,15-20H,3-7,10-14H2,1-2H3/t15-,16?,17-,18+,19+,20-,22-,23+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PHLRMGUUVNOKNG-OCYOQFCJSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
342.255880323

> <PUBCHEM_MOLECULAR_FORMULA>
C23H34O2

> <PUBCHEM_MOLECULAR_WEIGHT>
342.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCCC1CCC3C2CCC4(C3C=CC4C5CC(=O)OC5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCCC1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3C=C[C@@H]4[C@H]5CC(=O)OC5)C

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.255880323

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  36  6
20  51  5
3  26  6
4  27  5
5  17  5
6  18  5
7  28  5
8  29  3

$$$$