Mrv0541 02241212372D          

 29 32  0  0  0  0            999 V2000
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   -3.2595   -2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2595   -3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -2.7186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1161   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -3.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -3.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -2.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3128   -1.4811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3128   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8306   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -0.2436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4562   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.1689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8852   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8852   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707    0.9939    0.0000 C   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
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 22 13  1  0  0  0  0
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 14 20  1  1  0  0  0
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 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM025950

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3=CCC4CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18-21,24-26H,7-9,11-17H2,1-6H3/t19-,20-,21?,24?,25?,26?,27+,28-/m1/s1

> <INCHI_KEY>
FFLCKIGPXUHXHP-HLCBHZKQSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20059668113511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.23

> <JCHEM_LOGP>
7.6074089286666675

> <ALOGPS_LOGS>
-7.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872513

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
124.13699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Campest-7-en-beta-ol

$$$$