Mrv0541 02241203392D          

 30 33  0  0  1  0            999 V2000
   10.1971   -5.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1971   -6.1776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4825   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825   -6.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7681   -6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260   -5.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260   -6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115   -6.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3405   -4.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3405   -4.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6260   -3.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116   -4.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1251   -3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6100   -4.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253   -5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1970   -4.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3801   -3.0755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1871   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8281   -2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7391   -3.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5460   -3.3456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0981   -3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8010   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8431   -4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9051   -3.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0536   -6.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1959   -7.1368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
 13 11  1  0  0  0  0
  7 12  1  0  0  0  0
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  1 18  1  1  0  0  0
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 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 21  1  0  0  0  0
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 28 25  1  0  0  0  0
  6 29  2  0  0  0  0
  2 30  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0012116

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCC3C4CCC([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CCC3[C@@]1(C)CCC(=O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/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/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23?,24?,25?,26?,27+,28-/m1/s1

> <INCHI_KEY>
DDJMOMHMVFXEQF-YGBMKENASA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
51.950724432234814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,7S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
8.01298841

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885236

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
123.28699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7S,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0012116

> <GENERIC_NAME>
(5Alpha)-campestan-3-one

$$$$