Mrv0541 05061309242D
44 46 0 0 0 0 999 V2000
1.0663 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1075 0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4019 1.7303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8353 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 2.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8913 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3663 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0663 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 2.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 3.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 4.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5087 3.3935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6483 2.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8413 2.2374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6803 4.2004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 11 2 0 0 0 0
15 11 1 0 0 0 0
16 13 2 0 0 0 0
17 13 1 0 0 0 0
18 14 2 0 0 0 0
19 14 1 0 0 0 0
20 12 1 0 0 0 0
22 21 2 0 0 0 0
28 1 1 0 0 0 0
28 15 2 0 0 0 0
28 16 1 0 0 0 0
29 2 1 0 0 0 0
29 17 2 0 0 0 0
29 18 1 0 0 0 0
30 3 1 0 0 0 0
30 19 2 0 0 0 0
30 21 1 0 0 0 0
31 4 1 0 0 0 0
31 20 2 0 0 0 0
32 24 1 0 0 0 0
32 27 1 0 0 0 0
33 25 1 0 0 0 0
33 26 1 0 0 0 0
34 23 1 0 0 0 0
34 31 1 0 0 0 0
35 23 2 0 0 0 0
36 22 1 0 0 0 0
37 5 1 0 0 0 0
37 6 1 0 0 0 0
37 24 1 0 0 0 0
37 35 1 0 0 0 0
38 7 1 0 0 0 0
38 8 1 0 0 0 0
38 25 1 0 0 0 0
39 9 1 0 0 0 0
39 26 1 0 0 0 0
39 36 1 0 0 0 0
39 38 1 0 0 0 0
40 10 1 0 0 0 0
40 27 1 0 0 0 0
40 35 1 0 0 0 0
41 32 1 0 0 0 0
42 33 1 0 0 0 0
43 36 2 0 0 0 0
44 34 1 0 0 0 0
44 40 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015877
> <DATABASE_NAME>
foodb
> <SMILES>
C/C(/C=C\C=C(/C)\C=C/C=C(/C)\C=C\C(=O)C1(C)CC(O)CC1(C)C)=C\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(15-11-12-20-31(4)34-23-35-37(5,6)24-32(41)27-40(35,10)44-34)16-13-17-29(2)18-14-19-30(3)21-22-36(43)39(9)26-33(42)25-38(39,7)8/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,16-13-,18-14-,22-21+,28-15+,29-17+,30-19-,31-20-
> <INCHI_KEY>
PLVBBQBJTBWTDY-XGNSBGGRSA-N
> <FORMULA>
C40H56O4
> <MOLECULAR_WEIGHT>
600.8702
> <EXACT_MASS>
600.41786028
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
74.64611024604699
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one
> <ALOGPS_LOGP>
7.83
> <JCHEM_LOGP>
7.6877031063333305
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.470896816594752
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.865313085704862
> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
193.52669999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.34e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6Z,8E,10Z,12E,14E,16Z)-1-(4-hydroxy-1,2,2-trimethylcyclopentyl)-17-(6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-4,8,12-trimethyloctadeca-2,4,6,8,10,12,14,16-octaen-1-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015877
> <GENERIC_NAME>
Capsochrome
$$$$