Mrv0541 05061307472D          

 28 31  0  0  0  0            999 V2000
   13.4685    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1045    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0030   -1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3963   -3.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6114   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6129   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4178   -0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -5.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8443   -4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8090   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3319   -3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9770   -4.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1059   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155   -2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058   -5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6636    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5622   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4154   -4.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9866   -4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347   -4.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5443   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1155   -3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4058   -4.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5347   -2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2770   -5.3128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  7  1  0  0  0  0
 19  3  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 14  1  0  0  0  0
 25 22  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 16  1  0  0  0  0
 27 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028451

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/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/h10,18-20,23-25H,6-9,11-17H2,1-5H3

> <INCHI_KEY>
FLRPNSKUGCVRRB-UHFFFAOYSA-N

> <FORMULA>
C27H44O

> <MOLECULAR_WEIGHT>
384.6377

> <EXACT_MASS>
384.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
48.81918499815445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.40

> <JCHEM_LOGP>
7.320389832333332

> <ALOGPS_LOGS>
-7.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872513

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
119.58839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
5alpha-Cholest-7-en-3-one

> <CAS>
15459-85-5

$$$$