Mrv0541 02241216012D          

 31 34  0  0  0  0            999 V2000
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   -4.1618   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4473   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -3.3589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7329   -2.5339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0184   -2.1214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0184   -3.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -2.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5895   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7329   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7329   -4.1839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -2.9464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8395   -0.4714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5895    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5539    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684    2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    2.8286    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
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 14 15  1  0  0  0  0
  3 18  1  1  0  0  0
  6 19  1  1  0  0  0
  5 20  1  6  0  0  0
  7 21  1  6  0  0  0
 14 22  1  1  0  0  0
 13 23  1  0  0  0  0
 13 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001026

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]1(CCC2=C3CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-21,23,25,28H,6-17H2,1-5H3/t19-,20+,21+,23-,25+,26+,27-/m1/s1

> <INCHI_KEY>
ONYPIMNXSARKFQ-NFTYELEKSA-N

> <FORMULA>
C27H46O

> <MOLECULAR_WEIGHT>
386.6535

> <EXACT_MASS>
386.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41597180029246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
7.069231206

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296376922321688

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569647341764934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
120.34989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001026

> <GENERIC_NAME>
Doristerol

$$$$