139292108
  -OEChem-04292400122D

 56 59  0     1  0  0  0  0  0999 V2000
    7.9174   -0.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    0.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -2.0175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5065    3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    1.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9174    0.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1854    0.0348    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2754   -0.4720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0514   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8637    1.3396    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0514    1.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674   -1.5136    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.8637   -0.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473    0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    0.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319   -2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675   -1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.4359    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1694   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923   -1.5208    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1743    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1528    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7223    0.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4500    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6529    2.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    0.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -2.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6126   -0.8368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4010   -0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9081    0.9496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7568    0.5587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586    0.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9174    2.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    2.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9346   -2.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7329   -2.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080   -1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9031    0.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2879    1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631    0.5328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    0.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -2.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544   -1.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2807    1.8896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7595    2.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0250    3.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -2.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  1 51  1  0  0  0  0
  2 22  1  0  0  0  0
  2 55  1  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  1  0  0  0
 10 20  2  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 24  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139292108

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
699

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAAAgCIAqBSAAAAAAAgAAAACAEAAEgBFBIAAQAAUAAEgAAJEQOKzPDPgAAAAAAAAADAAAYAADCAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(10R,13R,14S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
(10R,13R,14S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(10<I>R</I>,13<I>R</I>,14<I>S</I>)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_NAME>
(10R,13R,14S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(10R,13R,14S)-17-ethanoyl-10,13-dimethyl-2,3,14-tris(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(10R,13R,14S)-17-acetyl-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30O5/c1-11(22)12-5-7-21(26)14-8-16(23)15-9-17(24)18(25)10-19(15,2)13(14)4-6-20(12,21)3/h8,12-13,15,17-18,24-26H,4-7,9-10H2,1-3H3/t12?,13?,15?,17?,18?,19-,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VNLQNGYIXVTQRR-BLMSIPRSSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
362.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
362.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1CC[C@@]2([C@@]1(CCC3C2=CC(=O)C4[C@@]3(CC(C(C4)O)O)C)C)O

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
7  1  6
11  25  3
14  19  3
22  2  3
24  3  3
6  18  5
8  13  3
9  21  5

$$$$
