ChEBI
Mrv1652304232017292D
28 32 0 0 1 0 999 V2000
5.2531 -4.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5385 -4.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5385 -3.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2531 -2.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0935 -2.9162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 -3.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 -4.1439 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6432 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5437 -4.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 -3.3284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0935 -4.5563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9587 -4.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3788 -3.3284 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6734 -4.5563 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3788 -4.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9587 -5.0583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -4.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -5.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6756 -5.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4051 -5.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9485 -5.8197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1400 -5.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3861 -2.5457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 -2.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 -3.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6081 -3.8031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 -2.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5227 -4.5565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 10 1 0 0 0 0
12 10 1 0 0 0 0
1 12 1 0 0 0 0
14 12 1 0 0 0 0
12 16 1 1 0 0 0
3 4 1 0 0 0 0
2 1 1 0 0 0 0
2 3 1 0 0 0 0
5 13 1 0 0 0 0
15 13 1 0 0 0 0
15 14 1 0 0 0 0
15 11 1 0 0 0 0
15 9 1 1 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
7 11 1 0 0 0 0
7 8 1 1 0 0 0
8 9 1 0 0 0 0
2 17 1 1 0 0 0
1 18 1 0 0 0 0
20 19 2 0 0 0 0
21 19 1 0 0 0 0
14 19 1 1 0 0 0
22 8 2 0 0 0 0
13 23 1 1 0 0 0
10 24 1 6 0 0 0
1 25 1 6 0 0 0
26 25 2 0 0 0 0
25 24 1 0 0 0 0
4 10 1 0 0 0 0
3 27 1 1 0 0 0
7 28 1 6 0 0 0
M END
> <DATABASE_ID>
MMDBc0053284
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]12C[C@]3(CC1=C)[C@@H](C(O)=O)[C@]1([H])[C@@]4(C)[C@@H](O)[C@@H](O)C[C@@]1(OC4=O)[C@]3([H])CC2
> <INCHI_IDENTIFIER>
InChI=1S/C19H24O6/c1-8-5-18-6-9(8)3-4-11(18)19-7-10(20)14(21)17(2,16(24)25-19)13(19)12(18)15(22)23/h9-14,20-21H,1,3-7H2,2H3,(H,22,23)/t9-,10+,11-,12-,13-,14+,17+,18+,19-/m1/s1
> <INCHI_KEY>
IGZIQAJJXGRAJF-TXZPEUJSSA-N
> <FORMULA>
C19H24O6
> <MOLECULAR_WEIGHT>
348.395
> <EXACT_MASS>
348.157288493
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
49
> <JCHEM_AVERAGE_POLARIZABILITY>
35.510303607234
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
> <ALOGPS_LOGP>
0.51
> <JCHEM_LOGP>
0.41262217233333365
> <ALOGPS_LOGS>
-1.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.401409837556098
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195142937614429
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2033153221744364
> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002
> <JCHEM_REFRACTIVITY>
85.39669999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.89e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$