Mrv0541 02241212332D          

 30 33  0  0  0  0            999 V2000
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   -3.6131   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6131   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8986   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.1552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4697    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7552   -0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0408    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842    0.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    1.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3882    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737    2.3198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1026    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    3.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    3.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0408    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407   -1.3927    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  2  0  0  0  0
  7  6  1  0  0  0  0
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 12  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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  9 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025824

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(CC[C@@H](C)C1CCC2C3[C@@H](O)C=C4CCCC[C@]4(C)C3CC[C@]12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O/c1-7-21(19(2)3)12-11-20(4)23-13-14-24-27-25(15-17-29(23,24)6)28(5)16-9-8-10-22(28)18-26(27)30/h18-21,23-27,30H,7-17H2,1-6H3/t20-,21?,23?,24?,25?,26+,27?,28+,29-/m1/s1

> <INCHI_KEY>
DYMJMYRIBWWKMH-WCZAINPMSA-N

> <FORMULA>
C29H50O

> <MOLECULAR_WEIGHT>
414.7067

> <EXACT_MASS>
414.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.60271194189094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,9R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-ol

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
8.078337982

> <ALOGPS_LOGS>
-7.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.197183348628343

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9629520033099616

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.53509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,9R,15R)-14-[(2R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-9-ol

> <JCHEM_VEBER_RULE>
1

> <NAME>
24-Ethylcholesta-5-en-7beta-ol

$$$$