Mrv1652303082008102D
25 29 0 0 1 0 999 V2000
3.0779 2.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3953 3.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9630 0.5715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 1.6888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 0.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0183 1.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5803 2.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5416 1.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3181 2.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 1.2861 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5766 2.4775 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3282 2.5633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3854 2.2123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6110 3.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1765 2.7306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9374 2.9411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9380 2.0252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1718 1.3700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2414 1.3093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3380 2.7962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 3.9265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0110 4.1955 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.0094 3.5494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9562 1.0882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1332 2.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
9 1 2 0 0 0 0
9 7 1 0 0 0 0
10 3 1 1 0 0 0
11 4 1 0 0 0 0
13 12 1 1 0 0 0
12 14 1 6 0 0 0
16 2 1 1 0 0 0
16 11 1 0 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 7 1 0 0 0 0
17 8 1 1 0 0 0
17 10 1 0 0 0 0
17 12 1 0 0 0 0
18 5 1 0 0 0 0
18 8 1 0 0 0 0
18 9 1 0 0 0 0
19 6 1 0 0 0 0
19 10 1 0 0 0 0
19 13 1 0 0 0 0
11 20 1 6 0 0 0
21 14 2 0 0 0 0
22 14 1 0 0 0 0
23 15 2 0 0 0 0
18 24 1 1 0 0 0
25 15 1 0 0 0 0
19 25 1 1 0 0 0
M CHG 1 22 -1
M END
> <DATABASE_ID>
MMDBc0053272
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@]12[C@H]3[C@H](C([O-])=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@@]3(CC[C@@H]1O)OC2=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
> <INCHI_KEY>
JLJLRLWOEMWYQK-SNTJWBGVSA-M
> <FORMULA>
C19H23O6
> <MOLECULAR_WEIGHT>
347.388
> <EXACT_MASS>
347.150012041
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
48
> <JCHEM_AVERAGE_POLARIZABILITY>
108.62957026554434
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
> <ALOGPS_LOGP>
0.77
> <JCHEM_LOGP>
0.4010200203333335
> <ALOGPS_LOGS>
-2.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.44558757604102
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195125021667938
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049278919443272
> <JCHEM_POLAR_SURFACE_AREA>
106.89000000000001
> <JCHEM_REFRACTIVITY>
96.44399999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.53e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11R,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$