Mrv1652309042000342D
34 37 0 0 1 0 999 V2000
-1.7029 0.2165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.0209 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2738 -1.4335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2738 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 -0.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -1.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2738 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2738 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -0.1960 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4405 0.6290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 0.2165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1550 1.0415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1550 1.8665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1550 -0.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3686 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6541 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 2.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 1.2964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5119 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2251 2.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 2.1214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0830 2.5339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0830 3.3589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 1.2964 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6541 1.7089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4173 -1.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 -1.4335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
19 9 1 0 0 0 0
18 16 1 0 0 0 0
18 10 1 0 0 0 0
14 8 1 0 0 0 0
14 7 1 0 0 0 0
16 14 1 0 0 0 0
16 6 1 0 0 0 0
7 4 1 0 0 0 0
7 12 1 1 0 0 0
7 1 1 0 0 0 0
11 31 1 0 0 0 0
8 9 1 0 0 0 0
11 10 1 0 0 0 0
5 6 1 0 0 0 0
4 3 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
33 3 1 0 0 0 0
33 2 1 0 0 0 0
4 13 1 6 0 0 0
14 15 1 6 0 0 0
16 17 1 1 0 0 0
18 21 1 6 0 0 0
19 20 1 1 0 0 0
22 23 1 0 0 0 0
22 29 1 0 0 0 0
23 28 1 0 0 0 0
28 31 1 0 0 0 0
24 29 1 0 0 0 0
26 24 1 0 0 0 0
24 25 1 0 0 0 0
28 27 1 6 0 0 0
29 30 1 1 0 0 0
31 32 1 6 0 0 0
33 34 2 0 0 0 0
M END
> <DATABASE_ID>
CDB004995
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H48O/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/h18-21,23-26H,7-17H2,1-6H3/t19-,20-,21+,23+,24-,25+,26+,27+,28-/m1/s1
> <INCHI_KEY>
DDJMOMHMVFXEQF-JBQSTXLYSA-N
> <FORMULA>
C28H48O
> <MOLECULAR_WEIGHT>
400.691
> <EXACT_MASS>
400.370516166
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
77
> <JCHEM_AVERAGE_POLARIZABILITY>
52.02003789689965
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
> <ALOGPS_LOGP>
6.41
> <JCHEM_LOGP>
8.01298841
> <ALOGPS_LOGS>
-7.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.352808751885236
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
123.28699999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.22e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,14R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB004995
> <GENERIC_NAME>
5alpha-Campestan-3-one
$$$$