Mrv1652305142123232D
38 40 0 0 1 0 999 V2000
4.2868 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1447 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0026 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5737 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0026 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0026 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7171 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4315 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4302 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2881 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7171 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
12 7 1 0 0 0 0
16 2 1 1 0 0 0
16 6 1 0 0 0 0
16 13 1 0 0 0 0
17 3 1 6 0 0 0
17 13 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
19 5 1 0 0 0 0
19 14 2 0 0 0 0
20 8 2 0 0 0 0
20 9 1 0 0 0 0
21 10 2 0 0 0 0
21 11 1 0 0 0 0
22 15 2 0 0 0 0
22 20 1 0 0 0 0
23 12 1 0 0 0 0
23 24 1 6 0 0 0
25 22 1 0 0 0 0
25 24 2 0 0 0 0
26 18 1 0 0 0 0
26 19 1 6 0 0 0
27 24 1 0 0 0 0
28 15 1 0 0 0 0
28 27 2 0 0 0 0
29 21 1 0 0 0 0
30 25 1 0 0 0 0
31 27 1 0 0 0 0
32 23 1 0 0 0 0
32 26 1 0 0 0 0
33 14 1 0 0 0 0
16 34 1 6 0 0 0
17 35 1 1 0 0 0
18 36 1 6 0 0 0
23 37 1 1 0 0 0
26 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0003270
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\C)[C@]1([H])O[C@@]([H])(CC[C@@]1([H])C)C1=C(O)C(=CN=C1O)C1=CC=C(O)C=C1)[C@]([H])(C)C[C@@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C27H37NO4/c1-6-16(2)13-17(3)14-19(5)26-18(4)7-12-23(32-26)24-25(30)22(15-28-27(24)31)20-8-10-21(29)11-9-20/h8-11,14-18,23,26,29H,6-7,12-13H2,1-5H3,(H2,28,30,31)/b19-14+/t16-,17+,18+,23-,26+/m0/s1
> <INCHI_KEY>
YDGOHTBOOYAVOP-JYCRKZTRSA-N
> <FORMULA>
C27H37NO4
> <MOLECULAR_WEIGHT>
439.596
> <EXACT_MASS>
439.272258675
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
51.748064517917584
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-5-(4-hydroxyphenyl)pyridine-2,4-diol
> <ALOGPS_LOGP>
6.23
> <JCHEM_LOGP>
7.010769092666666
> <ALOGPS_LOGS>
-4.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
9.849441111610314
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.911982099154557
> <JCHEM_PKA_STRONGEST_BASIC>
0.8250234555774977
> <JCHEM_POLAR_SURFACE_AREA>
82.81000000000002
> <JCHEM_REFRACTIVITY>
129.43399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.35e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,5R,6R)-6-[(2E,4R,6S)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-5-(4-hydroxyphenyl)pyridine-2,4-diol
> <JCHEM_VEBER_RULE>
0
$$$$