Mrv1652305152118122D
36 41 0 0 1 0 999 V2000
5.0200 5.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8962 4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3564 1.7374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 2.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4171 4.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 3.1642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3999 3.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7440 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5543 2.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8468 3.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7321 2.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 1.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 4.5728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4370 3.3414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8847 2.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6369 2.7727 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8281 3.8347 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2473 4.1443 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4251 4.2120 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5777 4.0348 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5662 1.9746 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9095 1.9940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6068 4.1072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2593 3.2737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1067 3.4509 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9928 1.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 4.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 1.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1309 1.7215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2504 5.0064 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 3.9668 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5101 2.1976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 2.6621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9388 4.6522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7093 3.5189 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 5.0368 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
13 1 1 6 0 0 0
14 11 1 0 0 0 0
15 6 1 0 0 0 0
16 10 1 0 0 0 0
17 10 1 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
19 18 1 0 0 0 0
20 2 1 1 0 0 0
20 7 1 0 0 0 0
20 13 1 0 0 0 0
21 3 1 6 0 0 0
21 8 1 0 0 0 0
21 15 1 0 0 0 0
22 4 1 6 0 0 0
22 12 1 0 0 0 0
16 22 1 6 0 0 0
23 5 1 6 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
24 9 1 1 0 0 0
24 14 1 0 0 0 0
24 15 1 0 0 0 0
24 20 1 0 0 0 0
25 11 1 6 0 0 0
25 16 1 0 0 0 0
25 19 1 0 0 0 0
25 23 1 0 0 0 0
26 12 1 0 0 0 0
17 27 1 6 0 0 0
21 28 1 1 0 0 0
22 29 1 6 0 0 0
13 30 1 1 0 0 0
14 31 1 6 0 0 0
32 15 1 0 0 0 0
16 33 1 1 0 0 0
17 34 1 1 0 0 0
18 35 1 6 0 0 0
19 36 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026561
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12[C@@]3([H])[C@]([H])(C)[C@]4(C)CCC5([H])[C@@](C)(O)CC[C@@]45[C@@]3([H])C[C@@]11[C@@]([H])(C[C@]([H])(O)[C@@]21C)[C@](C)(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C25H40O4/c1-13-18-14(24-9-8-21(3,28)15(24)6-7-20(13,24)2)11-25-16(22(4,29)12-26)10-17(27)23(25,5)19(18)25/h13-19,26-29H,6-12H2,1-5H3/t13-,14-,15?,16-,17-,18-,19-,20-,21-,22+,23-,24-,25+/m0/s1
> <INCHI_KEY>
KIMRNGSVPSLPMD-OANSDUNDSA-N
> <FORMULA>
C25H40O4
> <MOLECULAR_WEIGHT>
404.591
> <EXACT_MASS>
404.292659768
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
46.59709986730159
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1S,2S,5S,9S,10S,11S,12R,13S,14S,16R,17S)-16-[(2S)-1,2-dihydroxypropan-2-yl]-5,9,10,13-tetramethylhexacyclo[9.7.0.0^{2,6}.0^{2,9}.0^{12,17}.0^{13,17}]octadecane-5,14-diol
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
1.340816893999999
> <ALOGPS_LOGS>
-3.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.656350111310616
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.794041646374765
> <JCHEM_PKA_STRONGEST_BASIC>
-0.6809561296385539
> <JCHEM_POLAR_SURFACE_AREA>
80.92
> <JCHEM_REFRACTIVITY>
111.38199999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.12e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,9S,10S,11S,12R,13S,14S,16R,17S)-16-[(2S)-1,2-dihydroxypropan-2-yl]-5,9,10,13-tetramethylhexacyclo[9.7.0.0^{2,6}.0^{2,9}.0^{12,17}.0^{13,17}]octadecane-5,14-diol
> <JCHEM_VEBER_RULE>
0
$$$$