Mrv0541 05061308492D
35 39 0 0 0 0 999 V2000
8.0438 3.8195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9157 4.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0311 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2685 3.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 0.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6083 2.9732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 0.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9030 3.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3966 2.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 0.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3024 1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 2.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6195 0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2803 2.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7167 2.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9045 2.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 3.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7202 3.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 2.8554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 1.9903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 2.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5318 1.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 1.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.5048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2803 0.8741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2485 2.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9682 1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6242 1.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 2.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6242 1.3596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 12 1 0 0 0 0
16 14 1 0 0 0 0
17 15 1 0 0 0 0
19 18 1 0 0 0 0
21 1 1 0 0 0 0
21 2 1 0 0 0 0
22 3 1 0 0 0 0
22 10 2 0 0 0 0
22 21 1 0 0 0 0
23 4 1 0 0 0 0
23 11 1 0 0 0 0
24 5 1 0 0 0 0
25 14 1 0 0 0 0
25 23 1 0 0 0 0
26 12 1 0 0 0 0
27 13 1 0 0 0 0
28 15 1 0 0 0 0
29 6 1 0 0 0 0
29 7 1 0 0 0 0
29 26 1 0 0 0 0
29 28 1 0 0 0 0
30 8 1 0 0 0 0
30 18 1 0 0 0 0
30 25 1 0 0 0 0
31 9 1 0 0 0 0
31 16 1 0 0 0 0
31 27 1 0 0 0 0
31 30 1 0 0 0 0
32 17 1 0 0 0 0
32 20 1 0 0 0 0
32 26 1 0 0 0 0
33 19 1 0 0 0 0
33 20 1 0 0 0 0
33 27 1 0 0 0 0
33 32 1 0 0 0 0
34 24 2 0 0 0 0
35 24 1 0 0 0 0
35 28 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014771
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCC(OC(C)=O)C4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h10,21,23,25-28H,11-20H2,1-9H3/b22-10+
> <INCHI_KEY>
BBSRNANRWHSVJE-LSHDLFTRSA-N
> <FORMULA>
C33H54O2
> <MOLECULAR_WEIGHT>
482.7807
> <EXACT_MASS>
482.412380972
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
61.08942324776008
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate
> <ALOGPS_LOGP>
7.77
> <JCHEM_LOGP>
8.275806886000002
> <ALOGPS_LOGS>
-7.49
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.003778174183404
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
145.73329999999993
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.55e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014771
> <GENERIC_NAME>
24-Methylcycloart-23-en-3beta-yl acetate
$$$$