Mrv1652303082008112D
26 29 0 0 1 0 999 V2000
-0.6002 1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2655 2.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 -0.0098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7922 0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6255 0.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8879 2.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 1.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8021 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 0.7163 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1358 0.8324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4296 1.7584 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2359 2.1841 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0045 1.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0685 2.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3232 2.8137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7476 2.2226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9435 1.0414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6465 1.5733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4353 -0.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1726 2.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 3.2508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6844 3.5408 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
5.1228 2.6107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 3.6077 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4 3 1 0 0 0 0
6 5 1 0 0 0 0
10 1 2 0 0 0 0
10 7 1 0 0 0 0
11 3 1 0 0 0 0
11 8 1 6 0 0 0
11 10 1 0 0 0 0
12 4 1 6 0 0 0
13 5 1 0 0 0 0
15 14 1 6 0 0 0
14 16 1 1 0 0 0
18 2 1 1 0 0 0
18 13 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 6 0 0 0
19 6 1 0 0 0 0
19 9 1 6 0 0 0
19 12 1 0 0 0 0
19 15 1 0 0 0 0
20 7 1 0 0 0 0
20 8 1 6 0 0 0
20 12 1 0 0 0 0
20 14 1 0 0 0 0
21 9 2 0 0 0 0
13 22 1 1 0 0 0
23 16 2 0 0 0 0
24 16 1 0 0 0 0
25 17 2 0 0 0 0
26 17 1 0 0 0 0
M CHG 2 24 -1 26 -1
M END
> <DATABASE_ID>
MMDBc0053286
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@]1([C@H]2[C@H](C([O-])=O)[C@@]34C[C@@H](CC[C@H]3[C@@]2(CC[C@@H]1O)C=O)C(=C)C4)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H26O6/c1-10-7-20-8-11(10)3-4-12(20)19(9-21)6-5-13(22)18(2,17(25)26)15(19)14(20)16(23)24/h9,11-15,22H,1,3-8H2,2H3,(H,23,24)(H,25,26)/p-2/t11-,12+,13+,14-,15-,18-,19-,20+/m1/s1
> <INCHI_KEY>
JZBLVVPDEDCVQA-SQLMURCQSA-L
> <FORMULA>
C20H24O6
> <MOLECULAR_WEIGHT>
360.407
> <EXACT_MASS>
360.158385653
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
36.145886535452746
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
> <ALOGPS_LOGP>
1.79
> <JCHEM_LOGP>
1.3882718923333344
> <ALOGPS_LOGS>
-2.94
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.592553504633369
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.920608162359104
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0387693195355956
> <JCHEM_POLAR_SURFACE_AREA>
117.56
> <JCHEM_REFRACTIVITY>
112.98399999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5S,8R,9R,12R)-8-formyl-5-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$