Mrv2104 02232422312D
33 33 0 0 1 0 999 V2000
-2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2868 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5724 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -4.5375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 -5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4302 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -6.1875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0013 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
13 12 1 1 0 0 0
13 14 1 0 0 0 0
14 15 1 6 0 0 0
14 16 1 0 0 0 0
16 17 1 1 0 0 0
16 18 1 0 0 0 0
18 19 1 6 0 0 0
20 18 1 0 0 0 0
20 21 1 1 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
27 20 1 0 0 0 0
13 27 1 0 0 0 0
27 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
M END
> <DATABASE_ID>
NP0332562
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)CCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C24H42O9/c1-13(2)11-9-7-8-10-12-16(25)31-20-18(27)17(26)19(28)21(32-23(29)14(3)4)22(20)33-24(30)15(5)6/h13-15,17-22,26-28H,7-12H2,1-6H3/t17-,18-,19+,20+,21-,22+/m1/s1
> <INCHI_KEY>
IRUZHFMTUQKAJJ-OGVIVNNGSA-N
> <FORMULA>
C24H42O9
> <MOLECULAR_WEIGHT>
474.591
> <EXACT_MASS>
474.282882932
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
75
> <JCHEM_AVERAGE_POLARIZABILITY>
52.04463906818053
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 8-methylnonanoate
> <JCHEM_LOGP>
3.683377763
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.46365232056939
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.561446317366604
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6472317288166827
> <JCHEM_POLAR_SURFACE_AREA>
139.59000000000003
> <JCHEM_REFRACTIVITY>
118.41379999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis[(2-methylpropanoyl)oxy]cyclohexyl 8-methylnonanoate
> <JCHEM_VEBER_RULE>
0
$$$$