Mrv1652305152103552D
27 30 0 0 1 0 999 V2000
1.0471 -1.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 0.0507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 1.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3042 -0.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8226 -2.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 -1.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 -0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2631 -1.0294 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6662 -0.9768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7009 0.5916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8663 0.3684 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 -0.5279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9058 -0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1770 0.3023 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5669 -1.8169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1368 -0.8469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2911 0.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7856 -2.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 -1.6297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 -1.3607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4693 1.3834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 1.1638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3497 0.0198 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 6 0 0 0
12 10 1 0 0 0 0
13 6 1 0 0 0 0
14 11 1 0 0 0 0
15 10 1 0 0 0 0
15 14 1 0 0 0 0
16 13 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 14 1 0 0 0 0
18 4 1 1 0 0 0
18 7 1 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 6 0 0 0
19 8 1 0 0 0 0
19 13 1 0 0 0 0
20 9 1 6 0 0 0
20 12 1 0 0 0 0
20 16 1 0 0 0 0
20 17 1 0 0 0 0
15 21 1 6 0 0 0
19 22 1 1 0 0 0
12 23 1 1 0 0 0
13 24 1 1 0 0 0
14 25 1 6 0 0 0
15 26 1 1 0 0 0
16 27 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0009409
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12CC[C@@]3(C)C[C@]4([H])[C@@]([H])(O)C[C@@]([H])(C)[C@](CC[C@]1(C)O)([C@]23[H])C4(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O2/c1-12-10-15(21)14-11-18(4)7-6-13-16(18)20(12,17(14,2)3)9-8-19(13,5)22/h12-16,21-22H,6-11H2,1-5H3/t12-,13+,14-,15+,16-,18+,19+,20-/m1/s1
> <INCHI_KEY>
WNNOQHXNMDRPDQ-ACRGTBQJSA-N
> <FORMULA>
C20H34O2
> <MOLECULAR_WEIGHT>
306.49
> <EXACT_MASS>
306.255880335
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
56
> <JCHEM_AVERAGE_POLARIZABILITY>
36.161608982546895
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,4S,5S,8S,10S,11S,13R,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.1^{1,10}.0^{5,14}]pentadecane-4,11-diol
> <ALOGPS_LOGP>
3.57
> <JCHEM_LOGP>
3.182262385666666
> <ALOGPS_LOGS>
-4.10
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.901003251405655
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.872236041767987
> <JCHEM_PKA_STRONGEST_BASIC>
-0.3603170025434653
> <JCHEM_POLAR_SURFACE_AREA>
40.46
> <JCHEM_REFRACTIVITY>
89.09109999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8S,10S,11S,13R,14R)-4,8,13,15,15-pentamethyltetracyclo[6.5.1.1^{1,10}.0^{5,14}]pentadecane-4,11-diol
> <JCHEM_VEBER_RULE>
0
$$$$