Mrv1652305221920162D
30 33 0 0 0 0 999 V2000
8.1843 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -3.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7569 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2749 -3.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0409 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3264 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 -1.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4258 -1.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8112 -1.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0042 -0.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 -3.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3391 -3.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8888 -2.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 -3.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4698 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7553 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6119 -2.2771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6362 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7848 -1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 -2.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -2.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7229 -2.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 -3.2293 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
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
19 3 2 0 0 0 0
19 8 1 0 0 0 0
19 18 1 0 0 0 0
20 4 1 0 0 0 0
20 9 1 0 0 0 0
21 5 1 0 0 0 0
22 10 1 0 0 0 0
23 12 1 0 0 0 0
23 20 1 0 0 0 0
24 11 1 0 0 0 0
24 21 1 0 0 0 0
25 13 2 0 0 0 0
25 22 1 0 0 0 0
26 14 1 0 0 0 0
26 22 2 0 0 0 0
27 15 1 0 0 0 0
27 21 1 0 0 0 0
28 6 1 0 0 0 0
28 16 1 0 0 0 0
28 23 1 0 0 0 0
28 25 1 0 0 0 0
29 7 1 0 0 0 0
29 17 1 0 0 0 0
29 24 1 0 0 0 0
29 26 1 0 0 0 0
30 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB011216
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(=C)CCC(C)C1CC=C2C3=C(CCC12C)C1(C)CCC(O)C(C)C1CC3
> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h13,18,20-21,23-24,27,30H,3,8-12,14-17H2,1-2,4-7H3
> <INCHI_KEY>
HLAWVOWADPNAGN-UHFFFAOYSA-N
> <FORMULA>
C29H46O
> <MOLECULAR_WEIGHT>
410.6749
> <EXACT_MASS>
410.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
52.91627665326951
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol
> <ALOGPS_LOGP>
7.00
> <JCHEM_LOGP>
6.967997836333335
> <ALOGPS_LOGS>
-5.42
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.957245922127218
> <JCHEM_PKA_STRONGEST_BASIC>
-1.067900633661555
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
129.99759999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.56e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,6,15-trimethyl-14-(6-methyl-5-methylideneheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),11-dien-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB011216
> <GENERIC_NAME>
(3beta,4alpha,5alpha)-4-Methylergosta-8,14,24(28)-trien-3-ol
$$$$