Mrv0541 05061308432D
34 38 0 0 0 0 999 V2000
3.6815 2.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1117 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4380 -2.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4986 -2.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2539 -0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1105 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8550 -0.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9670 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 1.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1117 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6828 -1.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3960 0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9683 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2538 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1104 -0.7083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8249 -1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8262 -2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3973 -2.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
15 12 1 0 0 0 0
16 14 1 0 0 0 0
17 13 1 0 0 0 0
19 18 1 0 0 0 0
20 1 1 0 0 0 0
20 12 2 0 0 0 0
21 2 1 0 0 0 0
21 20 1 0 0 0 0
22 3 1 0 0 0 0
23 10 1 0 0 0 0
24 13 1 0 0 0 0
25 11 1 0 0 0 0
26 14 1 0 0 0 0
27 21 1 0 0 0 0
27 23 1 0 0 0 0
28 4 1 0 0 0 0
28 5 1 0 0 0 0
28 24 1 0 0 0 0
28 26 1 0 0 0 0
29 6 1 0 0 0 0
29 15 1 0 0 0 0
29 18 1 0 0 0 0
29 27 1 0 0 0 0
30 7 1 0 0 0 0
30 16 1 0 0 0 0
30 24 1 0 0 0 0
30 25 1 0 0 0 0
31 8 1 0 0 0 0
31 19 1 0 0 0 0
31 23 1 0 0 0 0
32 9 1 0 0 0 0
32 17 1 0 0 0 0
32 25 1 0 0 0 0
32 31 1 0 0 0 0
33 22 2 0 0 0 0
34 22 1 0 0 0 0
34 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014560
> <DATABASE_NAME>
foodb
> <SMILES>
CC1C2C3CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC4(C)C3(C)CCC2(C)CC=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h12,21,23-27H,10-11,13-19H2,1-9H3
> <INCHI_KEY>
DYTVUYVLJDSMFA-UHFFFAOYSA-N
> <FORMULA>
C32H52O2
> <MOLECULAR_WEIGHT>
468.7541
> <EXACT_MASS>
468.396730908
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
58.587177144741204
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-yl acetate
> <ALOGPS_LOGP>
6.94
> <JCHEM_LOGP>
7.8312382209999996
> <ALOGPS_LOGS>
-7.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.00377816438925
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
141.13229999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.03e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014560
> <GENERIC_NAME>
psi-Taraxasteryl acetate
$$$$