Mrv0541 05061308042D          

 31 34  0  0  0  0            999 V2000
    3.1634   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6364   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8294   -4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2509   -4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0579   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4012   -1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9803   -2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1733   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6983   -2.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913   -3.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9532   -2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2774   -3.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4704   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5323   -2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3393   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7602   -1.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059   -2.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21  7  1  0  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 23 18  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 25 20  1  0  0  0  0
 26 13  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 28 27  1  0  0  0  0
 29 17  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028803

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H54O/c1-7-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h20-28,31H,7-19H2,1-6H3

> <INCHI_KEY>
PRYZFHOWQYCASL-UHFFFAOYSA-N

> <FORMULA>
C30H54O

> <MOLECULAR_WEIGHT>
430.7492

> <EXACT_MASS>
430.41746635

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
56.587795860334644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[5-(propan-2-yl)octan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
7.42

> <JCHEM_LOGP>
8.694624938333334

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
133.51709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.88e-06 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
24-Propylcholestan-3-ol

> <CAS>
117675-19-1

$$$$