Mrv1652305152117572D
26 29 0 0 1 0 999 V2000
2.8579 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9524 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3069 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3570 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 1.6455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6425 -0.2549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 1.1476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
6 5 2 0 0 0 0
7 2 1 6 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 8 2 0 0 0 0
11 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 12 1 0 0 0 0
14 9 2 0 0 0 0
15 10 1 0 0 0 0
16 12 1 0 0 0 0
17 3 1 0 0 0 0
17 4 1 0 0 0 0
17 7 1 0 0 0 0
18 13 1 0 0 0 0
18 14 1 0 0 0 0
18 17 1 0 0 0 0
19 8 1 0 0 0 0
20 13 2 0 0 0 0
21 15 2 0 0 0 0
22 16 2 0 0 0 0
18 23 1 1 0 0 0
24 7 1 0 0 0 0
24 14 1 0 0 0 0
25 15 1 0 0 0 0
25 16 1 0 0 0 0
7 26 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0026291
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@]1(C)OC2=C3C(C)=CC(O)=C4C(=O)OC(=O)C(C(=O)[C@]2(O)C1(C)C)=C34
> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-6-5-8(19)10-11-9(6)14-18(23,17(3,4)7(2)24-14)13(20)12(11)16(22)25-15(10)21/h5,7,19,23H,1-4H3/t7-,18+/m0/s1
> <INCHI_KEY>
MALPURJFNKAUEM-ULCDLSAGSA-N
> <FORMULA>
C18H16O7
> <MOLECULAR_WEIGHT>
344.319
> <EXACT_MASS>
344.089602855
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
41
> <JCHEM_AVERAGE_POLARIZABILITY>
33.11460079537797
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(12S,14S)-6,14-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),5,7,9-tetraene-2,4,15-trione
> <ALOGPS_LOGP>
1.37
> <JCHEM_LOGP>
0.5875016873333332
> <ALOGPS_LOGS>
-2.63
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.484631156318459
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.42312847478243
> <JCHEM_PKA_STRONGEST_BASIC>
-4.384521124991049
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
87.71759999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.01e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(12S,14S)-6,14-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.0^{5,16}.0^{10,14}]hexadeca-1(16),5,7,9-tetraene-2,4,15-trione
> <JCHEM_VEBER_RULE>
0
$$$$