Mrv1652303082008112D
24 28 0 0 1 0 999 V2000
3.1402 2.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 3.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 2.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0637 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1843 3.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4377 1.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6371 2.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 1.7203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 2.2953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5964 1.2986 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3395 2.6160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3887 2.2283 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4220 3.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 2.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9853 2.9657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9896 2.0783 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2905 1.4398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2094 1.2968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1690 3.7668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2422 3.9098 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-2.1697 2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0738 1.1999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0054 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 3 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
10 1 2 0 0 0 0
10 8 1 0 0 0 0
11 4 1 1 0 0 0
13 12 1 1 0 0 0
12 14 1 6 0 0 0
16 2 1 6 0 0 0
16 5 1 0 0 0 0
16 13 1 0 0 0 0
16 15 1 0 0 0 0
17 8 1 0 0 0 0
17 9 1 1 0 0 0
17 11 1 0 0 0 0
17 12 1 0 0 0 0
18 7 1 0 0 0 0
18 9 1 0 0 0 0
18 10 1 0 0 0 0
19 6 1 0 0 0 0
19 11 1 0 0 0 0
19 13 1 0 0 0 0
20 14 2 0 0 0 0
21 14 1 0 0 0 0
22 15 2 0 0 0 0
18 23 1 1 0 0 0
24 15 1 0 0 0 0
19 24 1 6 0 0 0
M CHG 1 21 -1
M END
> <DATABASE_ID>
MMDBc0053281
> <DATABASE_NAME>
MIME
> <SMILES>
C[C@@]12CCC[C@@]3(OC1=O)[C@@H]1CC[C@]4(O)C[C@]1(CC4=C)[C@H]([C@H]23)C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-10-8-17-9-18(10,23)7-4-11(17)19-6-3-5-16(2,15(22)24-19)13(19)12(17)14(20)21/h11-13,23H,1,3-9H2,2H3,(H,20,21)/p-1/t11-,12-,13-,16+,17+,18+,19-/m1/s1
> <INCHI_KEY>
OXFPYCSNYOFUCH-AODVQFRNSA-M
> <FORMULA>
C19H23O5
> <MOLECULAR_WEIGHT>
331.389
> <EXACT_MASS>
331.155097421
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
47
> <JCHEM_AVERAGE_POLARIZABILITY>
37.19494373700756
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-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>
1.77
> <JCHEM_LOGP>
1.6318310873333333
> <ALOGPS_LOGS>
-2.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
19.329848096521005
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2883375359130405
> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049271753149716
> <JCHEM_POLAR_SURFACE_AREA>
86.66
> <JCHEM_REFRACTIVITY>
94.92849999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.52e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-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
$$$$