Mrv0541 02241208032D          

 30 33  0  0  0  0            999 V2000
   -3.6043   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6043   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8901   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0261    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6043    0.7425    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
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034244

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3

> <INCHI_KEY>
GVYKPOLJSCOPHA-UHFFFAOYSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.59289282841445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

> <ALOGPS_LOGP>
6.70

> <JCHEM_LOGP>
5.698591872333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.3613356048669

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4402099547589312

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
127.53409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol

> <CAS>
138523-61-2

$$$$