Mrv1652305221920182D          

 36 39  0  0  1  0            999 V2000
    6.0213   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3937   -4.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4487   -3.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9306   -3.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1647   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4502   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -4.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9728   -5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7798   -5.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3943   -5.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2013   -5.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1237   -3.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5446   -2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3167   -3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7376   -2.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5936   -4.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8417   -4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4208   -4.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3081   -4.6019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0347   -4.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6138   -4.8794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6757   -3.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0966   -3.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0618   -4.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4827   -3.7517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9036   -3.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8791   -3.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5867   -4.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -5.0512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2897   -3.5802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987   -5.5468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2277   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6487   -4.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  8  1  0  0  0  0
 19  3  1  1  0  0  0
 19  9  1  0  0  0  0
 20  4  1  1  0  0  0
 21 10  2  0  0  0  0
 22 12  1  0  0  0  0
 22 19  1  6  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  1  0  0  0  0
 24 21  1  0  0  0  0
 25 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 15  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  6  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  6  0  0  0
 28 17  1  0  0  0  0
 28 23  1  0  0  0  0
 28 25  1  0  0  0  0
 26 29  1  6  0  0  0
 19 30  1  6  0  0  0
 20 31  1  6  0  0  0
 22 32  1  1  0  0  0
 23 33  1  1  0  0  0
 24 34  1  1  0  0  0
 25 35  1  1  0  0  0
 26 36  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB012028

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(CCCC(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])[C@]([H])(C)[C@@]([H])(O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h10,18-20,22-26,29H,7-9,11-17H2,1-6H3/t19-,20+,22-,23+,24+,25+,26+,27-,28+/m1/s1

> <INCHI_KEY>
LMYZQUNLYGJIHI-SPONXPENSA-N

> <FORMULA>
C28H48O

> <MOLECULAR_WEIGHT>
400.6801

> <EXACT_MASS>
400.370516158

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.56809020251129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
7.477861857000003

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957638198850066

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0677290518229814

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
125.08809999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,6S,7S,11R,14R,15R)-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB012028

> <GENERIC_NAME>
Lophenol

$$$$