Mrv0541 02241212362D
30 33 0 0 0 0 999 V2000
-3.3995 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 -1.3632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3995 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 -0.5382 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9706 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 -1.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -1.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2561 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9706 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 0.6993 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5417 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 -0.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 0.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8285 -1.7757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6851 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8873 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 1.9368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6017 1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 2.3493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0307 1.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7451 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5417 2.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3162 3.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 3.5868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 1 0 0 0
4 5 1 0 0 0 0
6 5 1 0 0 0 0
5 8 1 0 0 0 0
7 6 1 0 0 0 0
6 19 1 1 0 0 0
12 7 1 0 0 0 0
7 10 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
13 14 1 0 0 0 0
22 13 1 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 28 1 6 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
24 29 1 1 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005282
> <DATABASE_NAME>
foodb
> <SMILES>
CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
> <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/h8-9,11,19-23,25-27,30H,7,10,12-18H2,1-6H3/b9-8+/t20-,21-,22?,23+,25?,26?,27?,28+,29-/m1/s1
> <INCHI_KEY>
JZVFJDZBLUFKCA-ZXFZRXMWSA-N
> <FORMULA>
C29H48O
> <MOLECULAR_WEIGHT>
412.6908
> <EXACT_MASS>
412.370516158
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
52.857105277904495
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.46
> <JCHEM_LOGP>
7.482555135333334
> <ALOGPS_LOGS>
-7.08
> <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>
130.8827
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.40e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB005282
> <GENERIC_NAME>
7,22-Stigmastadien-3beta-ol
$$$$