Mrv1533005141521402D          

 30 33  0  0  0  0            999 V2000
    0.9747   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -7.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615   -6.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0152   -7.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5672   -6.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742   -6.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   -7.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -7.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9881   -6.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7951   -7.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0501   -7.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4980   -8.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6910   -8.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8570   -8.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   -6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -6.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7332   -6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262   -5.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -8.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0771   -7.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2701   -7.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1547   -5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478   -5.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -7.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -7.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -7.9280    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  2  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
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 22  1  0  0  0  0
 12 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 27  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  6 29  1  0  0  0  0
  2 30  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042004

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)22-12-13-23-21-11-14-25-27(4,5)26(30)16-18-29(25,7)24(21)15-17-28(22,23)6/h13,19-20,22,25-26,30H,8-12,14-18H2,1-7H3

> <INCHI_KEY>
OGQJUYXFIOFTMA-UHFFFAOYSA-N

> <FORMULA>
C29H48O

> <MOLECULAR_WEIGHT>
412.702

> <EXACT_MASS>
412.370516166

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
53.32606366559626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

> <ALOGPS_LOGP>
7.60

> <JCHEM_LOGP>
7.406625401

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.55378667739605

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8069737073069677

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.0696

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6,6,15-tetramethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
4,4-dimethyl-5-α-cholesta-8,14-dien-3-β-ol

$$$$