Mrv1652305152106382D
34 36 0 0 1 0 999 V2000
9.0422 0.6414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2623 2.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0477 2.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1239 3.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 0.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2176 0.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7885 2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3539 1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0947 0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 0.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3147 2.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8277 1.3941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6131 2.1469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 0.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 1.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 1.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5229 2.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 1.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6209 0.8732 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5117 3.2360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 -0.5550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 2.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 2.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 1.0699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3985 2.8997 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7439 0.7444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5685 0.7186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6523 1.3684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4455 0.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6 1 1 0 0 0 0
8 7 2 0 0 0 0
13 2 1 1 0 0 0
13 6 1 0 0 0 0
13 9 1 0 0 0 0
14 3 1 0 0 0 0
14 7 1 0 0 0 0
14 9 2 0 0 0 0
15 4 1 0 0 0 0
16 10 1 0 0 0 0
16 11 2 0 0 0 0
17 8 1 0 0 0 0
17 10 2 0 0 0 0
18 12 2 0 0 0 0
18 16 1 0 0 0 0
19 11 1 0 0 0 0
20 15 1 0 0 0 0
21 18 1 0 0 0 0
21 20 1 0 0 0 0
22 20 1 0 0 0 0
23 5 1 1 0 0 0
23 19 1 0 0 0 0
23 21 1 0 0 0 0
24 15 2 0 0 0 0
25 19 2 0 0 0 0
26 22 2 0 0 0 0
27 12 1 0 0 0 0
27 17 1 0 0 0 0
28 22 1 0 0 0 0
28 23 1 0 0 0 0
29 7 1 0 0 0 0
30 8 1 0 0 0 0
31 9 1 0 0 0 0
13 32 1 6 0 0 0
33 20 1 0 0 0 0
34 21 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0013305
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\[H])C1=CC2=CC(=O)[C@]3(C)OC(=O)C([H])(C(C)=O)C3([H])C2=CO1)\C(\C)=C(/[H])[C@@]([H])(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20?,21?,23-/m0/s1
> <INCHI_KEY>
GAIVGINVGXHEIA-GHGIWVLHSA-N
> <FORMULA>
C23H26O5
> <MOLECULAR_WEIGHT>
382.456
> <EXACT_MASS>
382.178023937
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_ATOM_COUNT>
54
> <JCHEM_AVERAGE_POLARIZABILITY>
42.07107072653156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-6H,6aH,8H,9H,9aH-furo[2,3-h]isochromene-6,8-dione
> <ALOGPS_LOGP>
3.88
> <JCHEM_LOGP>
3.2895382193333322
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.563610461759334
> <JCHEM_PKA_STRONGEST_BASIC>
-5.1895339863329655
> <JCHEM_POLAR_SURFACE_AREA>
69.67
> <JCHEM_REFRACTIVITY>
110.59119999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.59e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dien-1-yl]-6a-methyl-9H,9aH-furo[2,3-h]isochromene-6,8-dione
> <JCHEM_VEBER_RULE>
0
$$$$