Mrv0541 02231218592D          

 30 33  0  0  0  0            999 V2000
    8.7678   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7678   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -9.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -9.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3401   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6256   -6.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9112   -7.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -8.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6097   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -6.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264   -6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797   -6.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8277   -5.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1867   -5.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4416   -5.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2486   -4.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967   -7.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5035   -4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3105   -3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0533   -9.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9514   -3.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4822  -10.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967  -10.8019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 24  1  0  0  0  0
 25 23  2  0  0  0  0
 26 25  1  0  0  0  0
  2 27  1  0  0  0  0
 28 25  1  0  0  0  0
 29  3  1  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035120

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3

> <INCHI_KEY>
ZLQSSFNCEUGGJF-UHFFFAOYSA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.6478

> <EXACT_MASS>
412.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.467834611523024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <ALOGPS_LOGP>
6.11

> <JCHEM_LOGP>
5.883687445666668

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.612300647016372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.099425303226251

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8968453281359725

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
126.36039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
4a-Formyl-5a-cholesta-8,24-dien-3b-ol

> <SYNONYMS>
4α-formyl-5α-cholesta-8,24-dien-3β-ol

$$$$