Mrv1652309042000332D
32 35 0 0 0 0 999 V2000
-3.8980 3.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 2.6970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8980 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 2.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 3.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 3.9249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1924 3.5309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4778 4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 5.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 4.7405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0482 3.9249 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2600 3.6775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2071 4.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 4.9879 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0482 5.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1924 4.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 5.8401 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0206 6.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 6.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1693 5.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 6.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 5.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 5.0612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3044 6.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 7.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0482 3.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 3.1003 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 5.4002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 2.3576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
17 13 1 0 0 0 0
12 13 1 0 0 0 0
13 18 1 1 0 0 0
8 14 1 0 0 0 0
15 14 1 0 0 0 0
14 29 1 6 0 0 0
11 9 1 0 0 0 0
10 9 1 0 0 0 0
8 9 1 0 0 0 0
9 30 1 6 0 0 0
7 8 2 0 0 0 0
5 10 1 0 0 0 0
10 19 1 1 0 0 0
1 10 1 0 0 0 0
16 17 1 0 0 0 0
20 17 1 0 0 0 0
17 31 1 6 0 0 0
11 12 1 0 0 0 0
16 15 1 0 0 0 0
6 7 1 0 0 0 0
4 5 1 0 0 0 0
6 5 2 0 0 0 0
22 20 1 0 0 0 0
20 21 1 6 0 0 0
2 1 1 0 0 0 0
22 23 1 0 0 0 0
24 23 1 0 0 0 0
3 4 1 0 0 0 0
25 24 1 0 0 0 0
28 24 2 0 0 0 0
3 2 1 0 0 0 0
26 25 1 0 0 0 0
27 25 1 0 0 0 0
3 32 1 1 0 0 0
M END
> <DATABASE_ID>
CDB004987
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=C)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1
> <INCHI_KEY>
ZEPNVCGPJXYABB-LOIOQLKMSA-N
> <FORMULA>
C28H44O
> <MOLECULAR_WEIGHT>
396.6484
> <EXACT_MASS>
396.33921603
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
73
> <JCHEM_AVERAGE_POLARIZABILITY>
50.70033144092925
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <ALOGPS_LOGP>
7.64
> <JCHEM_LOGP>
6.646682834666668
> <ALOGPS_LOGS>
-5.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
125.79259999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.03e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB004987
> <GENERIC_NAME>
5-Dehydroepisterol
$$$$