Mrv1533005141512322D          

 33 37  0  0  0  0            999 V2000
    7.3294   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5121   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0058   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1885   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6822   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8780    2.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.5146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3167   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -2.6340    0.0000 C   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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 21  1  0  0  0  0
 11 20  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 28  1  0  0  0  0
 12 29  1  0  0  0  0
 11 29  1  0  0  0  0
  8 30  1  0  0  0  0
  6 31  1  0  0  0  0
  3 32  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042043

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=C)CCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(O)C4(C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O2/c1-20(2)21(3)8-9-22(4)23-12-14-29(7)25-11-10-24-27(5,19-32)26(33)13-15-30(24)18-31(25,30)17-16-28(23,29)6/h19-20,22-26,33H,3,8-18H2,1-2,4-7H3

> <INCHI_KEY>
FAQRUJCAUFLERP-UHFFFAOYSA-N

> <FORMULA>
C31H50O2

> <MOLECULAR_WEIGHT>
454.739

> <EXACT_MASS>
454.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.472226897287555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
6.925691492666669

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.542681978108895

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9988309027751683

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
136.3011

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-7,12,16-trimethyl-15-(6-methyl-5-methylideneheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
4α-formyl,4β,14α-dimethyl-9β,19-cyclo-5α-ergost-24(241)-en-3β-ol

$$$$