Mrv0541 02241215132D          

 31 35  0  0  0  0            999 V2000
   -1.0686   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308   -1.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1969   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3654   -2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -2.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0681    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7215    0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    1.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    2.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5435    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 17  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
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB013641

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3

> <INCHI_KEY>
MQYXUWHLBZFQQO-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.80386065698957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lupeol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB013641

> <GENERIC_NAME>
Lupeol

$$$$