Mrv1652309042000182D
32 35 0 0 0 0 999 V2000
0.2305 -0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4852 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 0.5609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0077 -0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -0.2409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4852 -1.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 0.8048 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4852 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 1.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.1893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 -0.6538 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2108 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2108 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 1.5755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9265 -1.4517 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6487 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 1.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6487 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6487 1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 -1.4517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4814 1.1557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0969 -1.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9936 0.5023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6531 -0.2409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8126 0.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2409 -1.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -1.1248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 1.1179 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9265 -2.4078 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 1 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 1 0 0 0
14 18 1 0 0 0 0
14 19 1 6 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
18 22 1 0 0 0 0
20 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 1 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
13 15 1 0 0 0 0
21 23 1 0 0 0 0
1 29 1 6 0 0 0
5 30 1 6 0 0 0
7 31 1 6 0 0 0
15 32 1 6 0 0 0
M END
> <DATABASE_ID>
CDB005345
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20+,21+,23-,24+,25+,26+,27-/m1/s1
> <INCHI_KEY>
IZVFFXVYBHFIHY-SKCNUYALSA-N
> <FORMULA>
C27H46O
> <MOLECULAR_WEIGHT>
386.6535
> <EXACT_MASS>
386.354866094
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
50.51791582585771
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
> <ALOGPS_LOGP>
7.40
> <JCHEM_LOGP>
7.112889030666665
> <ALOGPS_LOGS>
-7.04
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
120.61649999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.50e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005345
> <GENERIC_NAME>
Lathosterol
$$$$