15250827
  -OEChem-04282423392D

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   11.6712    1.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0284    0.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.2606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -0.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1251   -1.7115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -0.4068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4831   -2.2184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0713   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4750   -3.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2591   -2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -1.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396   -3.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5562   -1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3771   -3.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    0.5437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.1251   -2.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3931   -0.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2752   -3.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000   -3.2672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6084   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4908   -1.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -4.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7142    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248    2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570    2.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    3.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3785    2.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  1  1  1  0  0  0
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  2 29  1  0  0  0  0
  2 75  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
15250827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1030

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAAAAAAYAAAAAwQIAAAAAAAECAAAAAGgAACAAADxSggAICCAAABgCIAiDSCAAAAAAgAAAACAEAAAgIABIAAQACQAAEgAAIgAOIyPCPgAAAAAAAAABAAAYAADAAAQAACAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H50O4/c1-20(2)21(3)10-11-23(29(35)36)24-14-18-33(9)26-12-13-27-30(5,6)28(37-22(4)34)16-17-31(27,7)25(26)15-19-32(24,33)8/h12,15,20,23-24,27-28H,3,10-11,13-14,16-19H2,1-2,4-9H3,(H,35,36)/t23-,24-,27+,28+,31-,32-,33+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYHCPTDPDUADTK-DLCVLMBDSA-N

> <PUBCHEM_XLOGP3_AA>
8.3

> <PUBCHEM_EXACT_MASS>
510.37091007

> <PUBCHEM_MOLECULAR_FORMULA>
C33H50O4

> <PUBCHEM_MOLECULAR_WEIGHT>
510.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=C)CCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
510.37091007

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
23  1  5
10  39  6
18  28  5
5  19  5
6  20  6
7  38  6
8  25  5

$$$$
