Mrv1652305152104382D
26 26 0 0 1 0 999 V2000
4.9605 1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5520 1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8142 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7783 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -2.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3616 -1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3697 1.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 -0.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2308 0.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1868 1.0380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9531 -0.9206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 1.8054 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2228 -1.9744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2742 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 2.6186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 -2.5013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6394 0.4653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 0.9464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 0.2248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 -0.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 0.5111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -0.6343 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9171 2.0918 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0839 -2.7876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
9 7 2 0 0 0 0
10 8 2 0 0 0 0
11 1 1 1 0 0 0
11 3 1 0 0 0 0
12 2 1 6 0 0 0
12 4 1 0 0 0 0
13 5 1 0 0 0 0
13 8 1 0 0 0 0
14 6 1 0 0 0 0
14 7 1 0 0 0 0
9 15 1 4 0 0 0
10 16 1 4 0 0 0
13 17 1 6 0 0 0
14 18 1 1 0 0 0
19 15 2 0 0 0 0
20 16 2 0 0 0 0
21 11 1 0 0 0 0
21 15 1 0 0 0 0
22 12 1 0 0 0 0
22 16 1 0 0 0 0
11 23 1 6 0 0 0
12 24 1 6 0 0 0
13 25 1 1 0 0 0
14 26 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0010482
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)CC[C@]([H])(O)C=CC(=O)O[C@]([H])(C)CC[C@@]([H])(O)C=CC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-14,17-18H,3-6H2,1-2H3/t11-,12-,13-,14+/m1/s1
> <INCHI_KEY>
RBQNDQOKFICJGL-SYQHCUMBSA-N
> <FORMULA>
C16H24O6
> <MOLECULAR_WEIGHT>
312.362
> <EXACT_MASS>
312.157288493
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
46
> <JCHEM_AVERAGE_POLARIZABILITY>
33.23171677202608
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,8R,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
> <ALOGPS_LOGP>
1.00
> <JCHEM_LOGP>
1.8003561626666662
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.130034387793447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.527974385775114
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8735890809954343
> <JCHEM_POLAR_SURFACE_AREA>
93.06
> <JCHEM_REFRACTIVITY>
82.27739999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.52e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,8R,13S,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione
> <JCHEM_VEBER_RULE>
0
$$$$