Mrv1652305221920232D
28 31 0 0 0 0 999 V2000
-2.4048 2.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2767 3.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3705 2.3821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 1.3336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0307 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 2.0435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5754 -0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 -0.7037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3367 0.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0195 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1708 1.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7345 1.4789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3587 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 1.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9193 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 2.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 1.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4511 0.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4830 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5660 0.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.2174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0148 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8269 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2632 0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
8 6 1 0 0 0 0
10 9 1 0 0 0 0
12 11 1 0 0 0 0
15 13 1 0 0 0 0
16 14 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 7 2 0 0 0 0
19 3 1 0 0 0 0
19 8 1 0 0 0 0
20 9 2 0 0 0 0
20 17 1 0 0 0 0
21 13 1 0 0 0 0
21 17 1 0 0 0 0
22 10 2 0 0 0 0
23 11 1 0 0 0 0
23 19 1 0 0 0 0
24 12 1 0 0 0 0
24 22 1 0 0 0 0
25 14 1 0 0 0 0
25 22 1 0 0 0 0
26 4 1 0 0 0 0
26 15 1 0 0 0 0
26 20 1 0 0 0 0
26 25 1 0 0 0 0
27 5 1 0 0 0 0
27 16 1 0 0 0 0
27 23 1 0 0 0 0
27 24 1 0 0 0 0
28 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012781
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCC=C(C)C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC12C
> <INCHI_IDENTIFIER>
InChI=1S/C27H42O/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/h7,9-10,19,21,23-25,28H,6,8,11-17H2,1-5H3
> <INCHI_KEY>
RUSSPKPUXDSHNC-UHFFFAOYSA-N
> <FORMULA>
C27H42O
> <MOLECULAR_WEIGHT>
382.6218
> <EXACT_MASS>
382.323565966
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
70
> <JCHEM_AVERAGE_POLARIZABILITY>
47.70776796247964
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <ALOGPS_LOGP>
7.46
> <JCHEM_LOGP>
6.301730068000001
> <ALOGPS_LOGS>
-5.78
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
122.31649999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.40e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012781
> <GENERIC_NAME>
7,8-Didehydrodesmosterol
$$$$