Mrv0541 06081214522D
29 32 0 0 1 0 999 V2000
-3.0532 -1.1154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 -0.9702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7092 -1.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8971 -1.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 -2.0864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4468 -1.9412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7271 -1.1653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1953 -0.5346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 0.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2877 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8195 -0.2441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5392 -1.0201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1906 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 -1.0634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -0.2709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1505 0.3804 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8396 1.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3459 1.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0350 2.5601 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2178 2.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5414 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2305 3.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3586 3.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1794 0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6168 -0.6798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3365 0.0961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1486 -0.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9608 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
7 12 1 0 0 0 0
12 13 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
11 15 1 0 0 0 0
15 16 1 1 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 6 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
16 24 1 1 0 0 0
11 25 1 1 0 0 0
8 26 1 0 0 0 0
4 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
2 29 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0034226
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,14,18-20,22,24-25,29H,11-13,15-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,27-,28+/m0/s1
> <INCHI_KEY>
QSVJYFLQYMVBDR-CMNOFMQQSA-N
> <FORMULA>
C28H42O
> <MOLECULAR_WEIGHT>
394.6325
> <EXACT_MASS>
394.323565966
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
50.567393609690214
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol
> <ALOGPS_LOGP>
7.50
> <JCHEM_LOGP>
6.226827507666666
> <ALOGPS_LOGS>
-5.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.337249578391205
> <JCHEM_PKA_STRONGEST_BASIC>
-1.339087034411687
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
127.98169999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.81e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),7,9-trien-5-ol
> <JCHEM_VEBER_RULE>
1
$$$$