Mrv0541 02241212322D          

 32 35  0  0  0  0            999 V2000
    1.4143    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998   -1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4143   -1.4143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1288   -1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1288   -0.1768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8432    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.0608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2721    0.2357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7010    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7010    1.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0147   -1.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7011    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    2.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4155    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    2.7108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8445    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5589    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8445    1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    2.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143   -2.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288   -1.8268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1300    3.5358    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 12  7  1  0  0  0  0
  7 10  2  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 22 28  1  6  0  0  0
  4 29  1  6  0  0  0
 15 30  1  6  0  0  0
  5 31  1  6  0  0  0
 24 32  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM026074

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3=C(CC[C@]4(C)C(CC[C@@]34C)[C@H](C)CC[C@H](C)C(C)=C)[C@@]1(C)CC[C@H](O)[C@H]2C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)9-10-21(4)23-13-17-30(8)26-12-11-24-22(5)27(31)15-16-28(24,6)25(26)14-18-29(23,30)7/h20-24,27,31H,1,9-18H2,2-8H3/t20-,21+,22-,23?,24-,27-,28-,29+,30-/m0/s1

> <INCHI_KEY>
ZNGUCFLTOCTQKJ-AOHCPOOUSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
54.593280781087834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S,6S,7S,11R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <ALOGPS_LOGP>
7.08

> <JCHEM_LOGP>
7.6736244376666685

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95724607023405

> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900568879626

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
133.62269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,6S,7S,11R,15R)-14-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-2,6,11,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
(24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol

$$$$