Mrv1652307301920072D          

 31 35  0  0  1  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0311    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6242    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 17 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 20  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  6  0  0  0
 21  9  1  0  0  0  0
 22  5  1  6  0  0  0
 23 12  1  1  0  0  0
 21 23  1  0  0  0  0
 24 10  1  1  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 22 25  1  0  0  0  0
 26 11  1  6  0  0  0
 27  6  1  1  0  0  0
 27 16  1  0  0  0  0
 23 27  1  0  0  0  0
 28  7  1  6  0  0  0
 28 14  1  0  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 15  1  0  0  0  0
 29 18  1  1  0  0  0
 29 24  1  0  0  0  0
 30 17  1  0  0  0  0
 30 18  1  1  0  0  0
 26 30  1  0  0  0  0
 30 29  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014882

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C)C(O)CC[C@@]44C[C@@]34CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25?,26+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
HUNLTIZKNQDZEI-NNZJGQGFSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.67067665624271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_LOGP>
7.514614296000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.892582276698388

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0961845121721243

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.11119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014882

> <GENERIC_NAME>
Cycloeucalenol

$$$$