Mrv0541 05061307472D
30 33 0 0 0 0 999 V2000
-2.2094 1.1665 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
-2.4048 2.5820 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
-1.3921 1.2793 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
-0.2640 2.1564 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
-1.0812 2.0435 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 1 1 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
19 2 1 0 0 0 0
19 3 1 0 0 0 0
20 4 1 0 0 0 0
20 8 1 0 0 0 0
21 7 1 0 0 0 0
21 9 1 0 0 0 0
21 19 2 0 0 0 0
22 10 1 0 0 0 0
22 18 1 0 0 0 0
23 14 1 0 0 0 0
23 18 1 0 0 0 0
24 11 2 0 0 0 0
25 12 1 0 0 0 0
25 20 1 0 0 0 0
26 13 1 0 0 0 0
26 24 1 0 0 0 0
27 15 1 0 0 0 0
27 24 1 0 0 0 0
28 5 1 0 0 0 0
28 16 1 0 0 0 0
28 22 1 0 0 0 0
28 27 1 0 0 0 0
29 6 1 0 0 0 0
29 17 1 0 0 0 0
29 25 1 0 0 0 0
29 26 1 0 0 0 0
30 23 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012797
> <DATABASE_NAME>
foodb
> <SMILES>
CCC(CCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,20,22-23,25-27,30H,7-10,12-18H2,1-6H3
> <INCHI_KEY>
STLJXSQSUAPXFX-UHFFFAOYSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.6908
> <EXACT_MASS>
412.370516158
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
52.73073215024044
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14-(5-ethyl-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.33
> <JCHEM_LOGP>
7.395239486000001
> <ALOGPS_LOGS>
-6.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
130.34949999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.92e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB012797
> <GENERIC_NAME>
Peposterol
$$$$