Mrv0541 02241212352D
31 34 0 0 0 0 999 V2000
-2.1620 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8765 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1620 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -1.5695 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4476 -0.7445 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7331 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 -1.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 -1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 -0.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0186 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 0.4930 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6958 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1247 0.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5910 -1.9820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 0.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 1.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 1.7305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8392 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 2.1430 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2682 1.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9826 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 0.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6958 2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4476 -2.3945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5537 2.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2682 3.3805 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 2 0 0 0 0
5 29 1 6 0 0 0
24 30 1 1 0 0 0
30 31 1 0 0 0 0
M END
> <DATABASE_ID>
FDB006189
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]12CC=C3C4CCC([C@H](C)\C=C\[C@@H](CC)C(C)=C)[C@@]4(C)CCC3[C@@]1(C)CC[C@H](O)C2
> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/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/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+/t20-,21-,22+,23+,25?,26?,27?,28+,29-/m1/s1
> <INCHI_KEY>
IMWBKGMKWXIXEQ-JWSROWKMSA-N
> <FORMULA>
C29H46O
> <MOLECULAR_WEIGHT>
410.6749
> <EXACT_MASS>
410.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
52.029849753510504
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7S,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.58
> <JCHEM_LOGP>
7.134909324333332
> <ALOGPS_LOGS>
-6.43
> <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>
130.6602
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.52e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,15R)-14-[(2R,3E,5R)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB006189
> <GENERIC_NAME>
5alpha-Stigmasta-7,22,25-trien-3beta-ol
$$$$