Mrv1652305152110392D
33 34 0 0 1 0 999 V2000
0.8986 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -2.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7474 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3848 -0.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5724 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8545 0.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 1.5395 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3873 1.3657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 2 0 0 0 0
12 7 1 1 0 0 0
13 11 1 0 0 0 0
15 14 1 0 0 0 0
16 14 1 0 0 0 0
17 1 1 0 0 0 0
17 2 1 0 0 0 0
17 8 1 0 0 0 0
17 15 1 0 0 0 0
18 3 1 1 0 0 0
18 9 1 0 0 0 0
18 12 1 0 0 0 0
18 15 1 0 0 0 0
19 4 1 1 0 0 0
19 10 1 0 0 0 0
19 13 1 0 0 0 0
20 5 1 1 0 0 0
20 12 1 0 0 0 0
20 16 1 0 0 0 0
21 11 1 0 0 0 0
13 22 1 6 0 0 0
14 23 1 6 0 0 0
16 24 1 1 0 0 0
19 25 1 1 0 0 0
20 26 1 6 0 0 0
27 7 1 0 0 0 0
28 10 1 0 0 0 0
12 29 1 6 0 0 0
13 30 1 6 0 0 0
14 31 1 1 0 0 0
15 32 1 6 0 0 0
16 33 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0018464
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])[C@@](C)(O)[C@@]([H])(O)CO)[C@@]1([H])[C@](C)(O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])C(C)(C)CCC[C@]12C
> <INCHI_IDENTIFIER>
InChI=1S/C20H36O6/c1-17(2)8-6-9-18(3)12(7-10-19(4,25)13(22)11-21)20(5,26)16(24)14(23)15(17)18/h7,10,12-16,21-26H,6,8-9,11H2,1-5H3/b10-7+/t12-,13+,14-,15+,16+,18-,19-,20+/m1/s1
> <INCHI_KEY>
FWILCTKPZALIAU-NOLJLQBFSA-N
> <FORMULA>
C20H36O6
> <MOLECULAR_WEIGHT>
372.502
> <EXACT_MASS>
372.251188879
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
41.46859484993616
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(1E,3R,4S)-3,4,5-trihydroxy-3-methylpent-1-en-1-yl]-decahydronaphthalene-1,2,3-triol
> <ALOGPS_LOGP>
0.97
> <JCHEM_LOGP>
0.007303730999997954
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.24532875084298
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.671187512669974
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9806600698669943
> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001
> <JCHEM_REFRACTIVITY>
99.68359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.13e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4R,4aS,8aS)-3,4a,8,8-tetramethyl-4-[(1E,3R,4S)-3,4,5-trihydroxy-3-methylpent-1-en-1-yl]-hexahydro-1H-naphthalene-1,2,3-triol
> <JCHEM_VEBER_RULE>
0
$$$$