44583859
  -OEChem-04292400122D

 78 81  0     1  0  0  0  0  0999 V2000
    9.9229   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391    1.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2963    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931   -1.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3393   -0.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3393   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9229   -1.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5271   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5271   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -3.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6500    0.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3931    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8076   -3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6451   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9821    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6285    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2928    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6249    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9356    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9141    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1790   -0.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883   -2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2046   -0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7463   -4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0433    0.4159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7731   -2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1241   -0.4015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2478   -4.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460   -4.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4343   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836   -3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3787   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -0.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718   -1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2329   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728   -4.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030   -5.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490   -4.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   -4.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -5.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8397    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5458    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0183    2.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7292    5.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8537    5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8063    4.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0420    3.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5208    4.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7863    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  6  0  0  0
  1 62  1  0  0  0  0
  2 26  2  0  0  0  0
  3 29  1  0  0  0  0
  3 71  1  0  0  0  0
  4 29  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  6  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  1  0  0  0
 12 18  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  6  0  0  0
 15 25  1  1  0  0  0
 15 29  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 54  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 30  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 31 32  2  0  0  0  0
 31 72  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44583859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
980

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECAAAAAGgAACAAADxSggAICCAAAAgCIAqDSCAAAAAAgAAAACAEAAAgIEBIAAQAAQAAEgAAIgAPKyPCPgAAAAAAAAAAAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-heptenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>,17<I>R</I>)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-6-methyl-2-[(5R,10S,13R,14R,16R,17R)-4,4,10,13,14-pentamethyl-16-oxidanyl-3-oxidanylidene-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-5-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-3-keto-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-hept-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H44O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,11,13,19,22-23,25,31H,8,10,12,14-17H2,1-7H3,(H,33,34)/t19-,22-,23+,25+,28-,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LVYOXPQJURJWPC-MVQHSHHOSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
468.32395988

> <PUBCHEM_MOLECULAR_FORMULA>
C30H44O4

> <PUBCHEM_MOLECULAR_WEIGHT>
468.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(C1C(CC2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
74.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.32395988

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
9  1  6
11  23  5
14  41  6
15  25  5
5  16  5
6  17  6
7  35  6

$$$$
