Mrv1652305152118122D
37 42 0 0 1 0 999 V2000
6.6251 -0.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7872 3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 2.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9615 2.9235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 -0.1349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0222 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3491 2.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1594 1.8157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4519 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1947 1.4967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3372 1.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 0.0881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0421 1.3195 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2420 1.8882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4898 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0050 0.6939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4332 0.8263 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8524 0.5166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0302 0.4489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5146 2.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1713 2.6863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1828 0.6262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2119 0.5537 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8644 1.3872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7118 1.2100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5431 0.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 0.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 2.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0180 3.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8555 -0.3455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5802 0.6941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0596 1.9989 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1152 2.4633 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8065 0.8893 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 0.0087 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3144 1.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0116 -0.3758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
12 1 1 1 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
15 10 1 0 0 0 0
16 10 1 0 0 0 0
17 9 1 0 0 0 0
18 12 1 0 0 0 0
18 13 1 0 0 0 0
19 18 1 0 0 0 0
20 2 1 0 0 0 0
20 3 1 0 0 0 0
14 20 1 1 0 0 0
21 4 1 1 0 0 0
21 7 1 0 0 0 0
21 15 1 0 0 0 0
22 5 1 6 0 0 0
22 12 1 0 0 0 0
22 16 1 0 0 0 0
23 6 1 1 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
24 8 1 6 0 0 0
24 13 1 0 0 0 0
24 15 1 0 0 0 0
24 22 1 0 0 0 0
25 11 1 1 0 0 0
25 14 1 0 0 0 0
25 19 1 0 0 0 0
25 23 1 0 0 0 0
16 26 1 6 0 0 0
17 27 1 1 0 0 0
28 20 1 0 0 0 0
21 29 1 6 0 0 0
12 30 1 6 0 0 0
13 31 1 1 0 0 0
14 32 1 6 0 0 0
33 15 1 0 0 0 0
16 34 1 1 0 0 0
17 35 1 6 0 0 0
18 36 1 1 0 0 0
19 37 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0026562
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12[C@@]3([H])[C@]([H])(C)[C@]4(C)[C@@]([H])(O)CC5([H])[C@@](C)(O)CC[C@@]45[C@@]3([H])C[C@@]11[C@@]([H])(C[C@]([H])(O)[C@@]21C)C(C)(C)O
> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-12-18-13(24-8-7-21(4,29)15(24)10-16(26)22(12,24)5)11-25-14(20(2,3)28)9-17(27)23(25,6)19(18)25/h12-19,26-29H,7-11H2,1-6H3/t12-,13-,14-,15?,16-,17-,18-,19-,21-,22+,23-,24-,25+/m0/s1
> <INCHI_KEY>
PTGRSEKFBBYBMB-NJHNOLDWSA-N
> <FORMULA>
C25H40O4
> <MOLECULAR_WEIGHT>
404.591
> <EXACT_MASS>
404.292659768
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
46.49308518704826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5S,8S,9S,10S,11S,12R,13S,14S,16R,17S)-16-(2-hydroxypropan-2-yl)-5,9,10,13-tetramethylhexacyclo[9.7.0.0^{2,6}.0^{2,9}.0^{12,17}.0^{13,17}]octadecane-5,8,14-triol
> <ALOGPS_LOGP>
2.05
> <JCHEM_LOGP>
1.1569157936666672
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.602092385647946
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.161478839089572
> <JCHEM_PKA_STRONGEST_BASIC>
-2.7790165824365687
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
111.35379999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.00e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,8S,9S,10S,11S,12R,13S,14S,16R,17S)-16-(2-hydroxypropan-2-yl)-5,9,10,13-tetramethylhexacyclo[9.7.0.0^{2,6}.0^{2,9}.0^{12,17}.0^{13,17}]octadecane-5,8,14-triol
> <JCHEM_VEBER_RULE>
0
$$$$