Mrv1652309042000322D
32 35 0 0 1 0 999 V2000
5.8023 -20.2425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0774 -20.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8058 -19.4116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2478 -20.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 -20.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0957 -21.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5264 -18.9936 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0739 -18.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7769 -18.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2514 -19.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -20.6711 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3533 -19.4187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3674 -21.9058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 -18.1803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6503 -21.4957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9325 -20.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6001 -19.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2364 -17.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 -17.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9325 -21.9094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -20.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9437 -18.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 -21.4957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6501 -17.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5231 -21.8987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3531 -18.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0561 -17.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3495 -19.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 -21.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 -18.8192 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5300 -17.3629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6433 -22.3054 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 2 0 0 0 0
2 6 1 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 2 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
7 30 1 6 0 0 0
14 31 1 1 0 0 0
15 32 1 6 0 0 0
M END
> <DATABASE_ID>
CDB005343
> <DATABASE_NAME>
CDB
> <SMILES>
[H][C@@](C)(CCC=C(C)C)[C@@]1([H])CC[C@@]2([H])C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]1([H])CC3
> <INCHI_IDENTIFIER>
InChI=1S/C27H44O/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/h7,19-21,23-24,28H,6,8-17H2,1-5H3/t19-,20+,21+,23-,24+,26+,27-/m1/s1
> <INCHI_KEY>
CGSJXLIKVBJVRY-XTGBIJOFSA-N
> <FORMULA>
C27H44O
> <MOLECULAR_WEIGHT>
384.6377
> <EXACT_MASS>
384.33921603
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
49.72357973109007
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <ALOGPS_LOGP>
6.51
> <JCHEM_LOGP>
6.663651724666668
> <ALOGPS_LOGS>
-5.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.36138574683793
> <JCHEM_PKA_STRONGEST_BASIC>
-1.3285298743330891
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
121.19989999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.98e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,5S,7S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB005343
> <GENERIC_NAME>
Zymosterol intermediate 2
$$$$