Mrv1652309042000332D
33 36 0 0 1 0 999 V2000
13.2228 -10.3653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5050 -10.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2266 -9.5358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.6625 -10.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7908 -10.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4942 -11.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9446 -9.1191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5013 -9.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0737 -8.6838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6625 -9.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0840 -10.7894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7834 -9.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7982 -12.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9483 -8.3119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0840 -11.6040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3735 -10.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9264 -9.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6514 -7.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2490 -7.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3735 -12.0207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6742 -10.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3507 -8.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6742 -11.6040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9712 -12.0059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2228 -11.1265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7095 -9.0769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9483 -7.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0802 -12.3727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0802 -7.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8123 -8.3259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5445 -7.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8123 -9.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0840 -7.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 1 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
23 24 1 1 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 15 1 0 0 0 0
21 23 1 0 0 0 0
1 25 1 6 0 0 0
7 26 1 6 0 0 0
14 27 1 1 0 0 0
15 28 1 6 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 2 0 0 0 0
M END
> <DATABASE_ID>
FDB024116
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](C)(CCC(=C)C(C)C)[C@@]1([H])CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
> <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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26?,27+,28-/m1/s1
> <INCHI_KEY>
BTCAEOLDEYPGGE-LPWCLQGBSA-N
> <FORMULA>
C28H46O
> <MOLECULAR_WEIGHT>
398.6642
> <EXACT_MASS>
398.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
51.525439172819134
> <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-9-en-5-ol
> <ALOGPS_LOGP>
7.16
> <JCHEM_LOGP>
7.052262316
> <ALOGPS_LOGS>
-6.25
> <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>
124.94259999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.24e-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-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB024116
> <GENERIC_NAME>
Episterol
$$$$