Mrv2104 05252300252D
32 34 0 0 0 0 999 V2000
3.3523 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 3.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0247 4.6324 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
-0.1781 3.9312 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
0.0768 3.1465 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
2.6378 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -3.0146 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
1.1387 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9851 4.1027 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
1.2089 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4950 5.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 2.9750 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
1.9233 -1.3646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -2.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 2.1904 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
-1.2400 4.8873 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
-2.3020 5.8434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 -3.0146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 5.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.5396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2089 -0.1271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 20 1 0 0 0 0
3 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
10 31 1 0 0 0 0
10 11 1 0 0 0 0
10 21 2 0 0 0 0
11 32 1 0 0 0 0
11 22 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
19 22 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334064
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]\C(\C(\[H])=C1\CC(O)CCC1=C)=C1/CCCC2(C)C(CCC12)C(C)CCCC(C)(O)CO
> <INCHI_IDENTIFIER>
InChI=1/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10-,22-11-
> <INCHI_KEY>
QOWCBCXATJITSI-BIAOHPHYNA-N
> <FORMULA>
C27H44O3
> <MOLECULAR_WEIGHT>
416.646
> <EXACT_MASS>
416.329045277
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
51.09513801261384
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(4Z)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-octahydroinden-1-yl]-2-methylheptane-1,2-diol
> <JCHEM_LOGP>
4.607436103000002
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.485651631254557
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.038375924925708
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3184890847799178
> <JCHEM_POLAR_SURFACE_AREA>
60.69
> <JCHEM_REFRACTIVITY>
126.60429999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
6-[(4Z)-4-{2-[(1Z)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene}-7a-methyl-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
> <JCHEM_VEBER_RULE>
0
$$$$