12314446
  -OEChem-12272107472D

 85 88  0     1  0  0  0  0  0999 V2000
   10.4586   -1.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -3.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9288   -1.7115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8750   -0.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2868   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0628   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1968   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8750   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4586   -1.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1968   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433   -3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3599   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1857    0.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4037   -3.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4120   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5179    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1607    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4713    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    2.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8035    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4498    4.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7148   -0.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820   -4.1100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240   -2.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4124   -2.3255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4613    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643    0.2634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404   -0.6592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862   -0.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969   -3.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6880   -3.1376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7835   -4.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818   -4.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700   -1.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088   -2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9288   -3.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5488   -2.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3783    1.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8686   -2.9541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -2.2836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   -1.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2993   -0.5984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -1.2136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -4.3697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387   -5.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -4.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3109   -4.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -5.2095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3824   -4.3617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9709    1.5800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1353    0.8001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7687   -1.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3754    1.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111    2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8647    3.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7681    3.2381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9896    2.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2650    5.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420    4.2636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    3.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0565    4.2674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3220    4.7462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 72  1  0  0  0  0
 23  2  1  1  0  0  0
  2 73  1  0  0  0  0
  3 29  1  0  0  0  0
  3 76  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 13  1  0  0  0  0
  5 20  1  1  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  6  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  6  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  6  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  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
 19 24  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 57  1  0  0  0  0
 23 24  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 28 30  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 77  1  0  0  0  0
 33 78  1  0  0  0  0
 33 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 35 85  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12314446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
915

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAEDAAAAAGgAACAAADxSggAICCAAAAgCIAgDSCAAAAAAgAAAACAEAAAgAEBIAAQAAQAAEgAAIAAPKyPCPgAAAAAAAAABAAAYAADAAAYAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylene-heptanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methyleneheptanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2-[(3<I>S</I>,5<I>R</I>,10<I>S</I>,13<I>R</I>,14<I>R</I>,16<I>R</I>,17<I>R</I>)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-6-methyl-5-methylidene-2-[(3S,5R,10S,13R,14R,16R,17R)-4,4,10,13,14-pentamethyl-3,16-bis(oxidanyl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-isopropyl-hex-5-enoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H50O4/c1-18(2)19(3)9-10-20(27(34)35)26-23(32)17-31(8)22-11-12-24-28(4,5)25(33)14-15-29(24,6)21(22)13-16-30(26,31)7/h18,20,23-26,32-33H,3,9-17H2,1-2,4-8H3,(H,34,35)/t20-,23-,24+,25+,26+,29-,30-,31+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XADJANKGURNTIA-YEXRKOARSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
486.37091007

> <PUBCHEM_MOLECULAR_FORMULA>
C31H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
486.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C1C(CC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=C)CC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
486.37091007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
14  1  6
10  37  6
23  2  5
22  28  5
5  20  5
6  21  6
7  36  6
8  25  5

$$$$
