Mrv1652306201918552D
33 36 0 0 1 0 999 V2000
1.0484 -4.7201 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -4.3076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3340 -5.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0484 -3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4774 -3.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -4.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9063 -3.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 -5.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -3.8951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3114 -3.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 -3.0746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 -2.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6862 -3.6175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9412 -4.4022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4932 -3.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 -4.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1961 -5.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3891 -5.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 -4.2306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5211 -4.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5551 -4.7452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0031 -5.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8100 -5.5298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6170 -5.7014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1690 -5.0883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9760 -5.2598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9141 -4.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1071 -4.1321 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6592 -3.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8522 -3.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0452 -3.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 1 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
11 2 1 6 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
11 21 1 0 0 0 0
15 21 1 0 0 0 0
21 22 1 6 0 0 0
18 23 1 0 0 0 0
23 24 1 6 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
23 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
17 33 1 0 0 0 0
M END
> <DATABASE_ID>
FDB030856
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18,20-22,24-25,29H,3,7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1
> <INCHI_KEY>
SLQKYSPHBZMASJ-QKPORZECSA-N
> <FORMULA>
C28H46O
> <MOLECULAR_WEIGHT>
398.6642
> <EXACT_MASS>
398.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.270616672873416
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
6.65
> <JCHEM_LOGP>
7.008604491333335
> <ALOGPS_LOGS>
-5.68
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
124.67599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.26e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB030856
> <GENERIC_NAME>
fecosterol
$$$$