Mrv0541 02241215252D          

 29 32  0  0  0  0            999 V2000
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   -2.3030   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6242    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4359   -0.1209    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
  2  8  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024148

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3

> <INCHI_KEY>
ARYTXMNEANMLMU-UHFFFAOYSA-N

> <FORMULA>
C28H50O

> <MOLECULAR_WEIGHT>
402.696

> <EXACT_MASS>
402.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.82468318561594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.805487608333333

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.31509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ergostan-3-ol

> <SYNONYMS>
campestanol

$$$$