Mrv1652305152102262D
26 29 0 0 1 0 999 V2000
4.3532 -2.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -1.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8309 0.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3289 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4158 -1.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0050 -0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 1.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 1.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7437 -0.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8433 -1.8298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 0.0568 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1500 -1.0640 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7108 -0.3656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8979 -0.2248 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3695 -0.8584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2392 0.2679 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6134 0.5496 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5566 -0.7176 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6540 -1.6328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6385 0.5852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3284 -1.1383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 0.4088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -0.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8411 -1.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 1 0 0 0 0
9 8 1 0 0 0 0
12 1 1 0 0 0 0
12 2 1 0 0 0 0
13 10 1 0 0 0 0
13 11 1 0 0 0 0
14 6 1 0 0 0 0
14 12 1 1 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 3 1 6 0 0 0
18 7 1 0 0 0 0
18 8 1 0 0 0 0
18 15 1 0 0 0 0
19 4 1 1 0 0 0
19 9 1 0 0 0 0
19 10 1 0 0 0 0
19 16 1 0 0 0 0
20 5 1 1 0 0 0
20 11 1 0 0 0 0
20 13 1 0 0 0 0
20 17 1 0 0 0 0
17 21 1 6 0 0 0
13 22 1 1 0 0 0
14 23 1 6 0 0 0
15 24 1 1 0 0 0
16 25 1 6 0 0 0
17 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0007163
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]12C[C@@]1(C)[C@@]([H])(O)[C@]1([H])[C@@]3([H])[C@@]([H])(CC[C@]3(C)CC[C@@]1(C)C2)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O/c1-12(2)14-6-7-18(3)8-9-19(4)10-13-11-20(13,5)17(21)16(19)15(14)18/h12-17,21H,6-11H2,1-5H3/t13-,14-,15+,16-,17-,18+,19-,20+/m0/s1
> <INCHI_KEY>
QQHDEGUZXBOWLH-HXCJBJRFSA-N
> <FORMULA>
C20H34O
> <MOLECULAR_WEIGHT>
290.491
> <EXACT_MASS>
290.260965715
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
35.81686399726587
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,3S,6R,9S,11S,13R,14S)-6,9,13-trimethyl-3-(propan-2-yl)tetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-14-ol
> <ALOGPS_LOGP>
3.99
> <JCHEM_LOGP>
4.653377070666665
> <ALOGPS_LOGS>
-5.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-0.2301552931653622
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
87.25499999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.40e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,6R,9S,11S,13R,14S)-3-isopropyl-6,9,13-trimethyltetracyclo[7.5.0.0^{2,6}.0^{11,13}]tetradecan-14-ol
> <JCHEM_VEBER_RULE>
1
$$$$