Mrv1652305152100182D
26 29 0 0 1 0 999 V2000
1.5903 2.4743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 0.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8799 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1615 2.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5479 2.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3680 1.7862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 2.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2173 1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8809 2.0531 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1843 -0.0741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5379 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 0.6836 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2201 1.1048 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0416 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 1.9096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1815 0.8070 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8910 1.2282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6055 -0.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2473 0.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1715 1.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 -0.0209 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 0.5023 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4014 0.2999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 6 2 0 0 0 0
9 8 1 0 0 0 0
12 1 1 6 0 0 0
12 6 1 0 0 0 0
13 10 1 0 0 0 0
14 7 1 0 0 0 0
15 13 1 0 0 0 0
16 15 1 0 0 0 0
17 2 1 0 0 0 0
17 3 1 0 0 0 0
17 8 1 0 0 0 0
17 16 1 0 0 0 0
18 4 1 1 0 0 0
18 9 1 0 0 0 0
18 11 1 0 0 0 0
18 16 1 0 0 0 0
19 5 1 1 0 0 0
19 10 1 0 0 0 0
19 14 1 0 0 0 0
20 11 1 1 0 0 0
20 12 1 0 0 0 0
20 15 1 0 0 0 0
20 19 1 0 0 0 0
13 21 1 6 0 0 0
22 14 2 0 0 0 0
12 23 1 6 0 0 0
13 24 1 1 0 0 0
15 25 1 6 0 0 0
16 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0004227
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(O)C[C@]2(C)C(=O)C=C[C@@]([H])(C)[C@@]22C[C@]3(C)CCC(C)(C)[C@]3([H])[C@@]12[H]
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-12-6-7-14(22)19(5)10-13(21)15-16-17(2,3)8-9-18(16,4)11-20(12,15)19/h6-7,12-13,15-16,21H,8-11H2,1-5H3/t12-,13-,15-,16+,18+,19-,20-/m1/s1
> <INCHI_KEY>
YSBBDAHDCXMXID-SZBDGJFISA-N
> <FORMULA>
C20H30O2
> <MOLECULAR_WEIGHT>
302.458
> <EXACT_MASS>
302.224580206
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
52
> <JCHEM_AVERAGE_POLARIZABILITY>
34.96122836222743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,6S,8R,9R,10S,14S)-8-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <ALOGPS_LOGP>
3.27
> <JCHEM_LOGP>
3.8410377626666667
> <ALOGPS_LOGS>
-4.69
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.349495789317988
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.88405087214834
> <JCHEM_PKA_STRONGEST_BASIC>
-2.849499432216951
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
89.12199999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.24e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,6S,8R,9R,10S,14S)-8-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.0^{1,6}.0^{10,14}]pentadec-3-en-5-one
> <JCHEM_VEBER_RULE>
1
$$$$