Mrv0541 02241212352D          

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   -3.0533   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -2.4534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3388   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6244   -1.6284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9099   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1954    0.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5190   -0.3909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5190   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -1.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5190    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2335    0.8466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3769    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8058    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5190    1.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
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 16 17  1  0  0  0  0
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 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025522

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1

> <INCHI_KEY>
IZVFFXVYBHFIHY-HRBMGCSQSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40774840025862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.112889030666665

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.61649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Cholest-7-en-3beta-ol

$$$$