Mrv0541 01241302062D          

 31 34  0  0  0  0            999 V2000
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   -3.5430   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5430  -10.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8286  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -9.8018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3996   -9.3893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3996  -11.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -9.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -8.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -8.3093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -8.5642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0293   -9.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -9.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988   -8.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2575   -9.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0293   -7.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139   -7.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5284   -7.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6718   -8.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 12  7  1  0  0  0  0
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  7 21  1  6  0  0  0
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M  END
> <DATABASE_ID>
CHEM031333

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CCC2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)21-11-12-22-23-10-9-20-15-24(29)25(30)16-27(20,6)28(23,31)14-13-26(21,22)5/h7-8,10,17-22,24-25,29-31H,9,11-16H2,1-6H3/b8-7+/t18-,19+,20?,21+,22?,24-,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
RVWGLBNUTMYAOL-LJJGXUKZSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.663

> <EXACT_MASS>
430.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
52.81768218773651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.959690558333336

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.150896614736997

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.556517224717421

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149225264574966

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
129.01729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,5S,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-1,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(2beta,3alpha,9alpha,24R)-Ergosta-7,22-diene-2,3,9-triol

$$$$