Mrv1652303082008102D
25 28 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
2.8021 0.2286 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
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 1 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
2.9435 1.0414 0.0000 C 0 0 2 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
1.6465 1.5733 0.0000 C 0 0 2 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
5 4 1 0 0 0 0
7 6 1 0 0 0 0
10 1 2 0 0 0 0
10 8 1 0 0 0 0
11 4 1 0 0 0 0
11 9 1 6 0 0 0
11 10 1 0 0 0 0
12 5 1 6 0 0 0
13 6 1 0 0 0 0
15 14 1 6 0 0 0
14 16 1 1 0 0 0
18 2 1 6 0 0 0
18 7 1 0 0 0 0
18 12 1 0 0 0 0
18 15 1 0 0 0 0
19 3 1 1 0 0 0
19 13 1 0 0 0 0
19 15 1 0 0 0 0
19 17 1 6 0 0 0
20 8 1 0 0 0 0
20 9 1 6 0 0 0
20 12 1 0 0 0 0
20 14 1 0 0 0 0
13 21 1 1 0 0 0
22 16 2 0 0 0 0
23 16 1 0 0 0 0
24 17 2 0 0 0 0
25 17 1 0 0 0 0
M CHG 2 23 -1 25 -1
M END
> <DATABASE_ID>
MMDBc0053276
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@]12CC[C@H](O)[C@](C)([C@H]1[C@H](C([O-])=O)[C@@]13C[C@@H](CC[C@@H]21)C(=C)C3)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5/c1-10-8-20-9-11(10)4-5-12(20)18(2)7-6-13(21)19(3,17(24)25)15(18)14(20)16(22)23/h11-15,21H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12+,13+,14-,15+,18+,19-,20+/m1/s1
> <INCHI_KEY>
NJEWNTGSXKRWKA-MJPABCAUSA-L
> <FORMULA>
C20H26O5
> <MOLECULAR_WEIGHT>
346.424
> <EXACT_MASS>
346.179121097
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
51
> <JCHEM_AVERAGE_POLARIZABILITY>
36.14697168083009
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
> <ALOGPS_LOGP>
2.56
> <JCHEM_LOGP>
2.3551955456666667
> <ALOGPS_LOGS>
-3.37
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.767966785445013
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.091812910115908
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0381375890427185
> <JCHEM_POLAR_SURFACE_AREA>
100.49000000000001
> <JCHEM_REFRACTIVITY>
112.19219999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.63e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0^{1,9}.0^{3,8}]pentadecane-2,4-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$