Mrv1652305152117362D
24 25 0 0 1 0 999 V2000
3.5724 2.0625 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
1.1270 1.9520 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
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.6500 0.0000 C 0 0 0 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 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2868 0.0000 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
2.8579 0.0000 0.0000 C 0 0 2 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
2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -0.8250 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
5 4 1 0 0 0 0
9 1 1 1 0 0 0
9 6 1 0 0 0 0
10 4 1 0 0 0 0
10 7 1 0 0 0 0
11 6 1 0 0 0 0
12 11 1 0 0 0 0
13 2 1 1 0 0 0
13 5 1 0 0 0 0
13 12 1 0 0 0 0
14 3 1 0 0 0 0
14 8 1 0 0 0 0
10 14 1 1 0 0 0
15 7 1 0 0 0 0
15 9 1 0 0 0 0
15 13 1 0 0 0 0
16 8 1 0 0 0 0
11 17 1 6 0 0 0
12 18 1 6 0 0 0
19 14 1 0 0 0 0
15 20 1 6 0 0 0
9 21 1 6 0 0 0
10 22 1 6 0 0 0
11 23 1 1 0 0 0
12 24 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0025905
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@]1(O)C[C@]([H])(C)[C@]2(O)C[C@@]([H])(CC[C@@]2(C)[C@]1([H])O)C(C)(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C15H28O5/c1-9-6-11(17)12(18)13(2)5-4-10(7-15(9,13)20)14(3,19)8-16/h9-12,16-20H,4-8H2,1-3H3/t9-,10+,11-,12+,13-,14?,15+/m0/s1
> <INCHI_KEY>
JEQGOLIJMUAHSU-ARGBDDAASA-N
> <FORMULA>
C15H28O5
> <MOLECULAR_WEIGHT>
288.384
> <EXACT_MASS>
288.193674002
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
31.437919555980905
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2S,4S,4aR,6R,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-decahydronaphthalene-1,2,4a-triol
> <ALOGPS_LOGP>
0.34
> <JCHEM_LOGP>
-0.5545969466666666
> <ALOGPS_LOGS>
-1.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.852807560019684
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31196281126098
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0715917825437966
> <JCHEM_POLAR_SURFACE_AREA>
101.15
> <JCHEM_REFRACTIVITY>
74.4558
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.75e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,4aR,6R,8aS)-6-(1,2-dihydroxypropan-2-yl)-4,8a-dimethyl-octahydronaphthalene-1,2,4a-triol
> <JCHEM_VEBER_RULE>
0
$$$$