Mrv1652305152119372D
38 40 0 0 1 0 999 V2000
2.2425 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -3.6161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 1.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9070 -1.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 -4.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5294 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -6.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -3.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -5.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 0.6062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1004 -2.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -6.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -3.6161 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3859 -5.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -0.4737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2425 -0.7286 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3859 -4.4411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4579 0.3513 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3859 -1.9661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -4.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8149 -6.9161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1004 -3.2036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -5.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7275 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7434 -0.0612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -1.5536 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3695 -0.4267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6592 1.1896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6715 -4.0286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1224 -1.2274 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13 1 1 0 0 0 0
13 10 1 0 0 0 0
13 12 2 0 0 0 0
14 2 1 0 0 0 0
14 10 2 0 0 0 0
15 3 1 0 0 0 0
16 4 1 1 0 0 0
17 5 1 0 0 0 0
18 11 2 0 0 0 0
18 15 1 0 0 0 0
19 11 1 0 0 0 0
20 14 1 0 0 0 0
21 15 2 0 0 0 0
23 6 1 6 0 0 0
23 12 1 1 0 0 0
23 22 1 0 0 0 0
24 7 1 6 0 0 0
24 20 1 0 0 0 0
24 21 1 0 0 0 0
25 8 1 1 0 0 0
25 16 1 0 0 0 0
25 22 1 0 0 0 0
26 17 2 0 0 0 0
27 19 2 0 0 0 0
24 28 1 6 0 0 0
29 9 1 0 0 0 0
29 18 1 0 0 0 0
30 17 1 0 0 0 0
20 30 1 1 0 0 0
31 19 1 0 0 0 0
31 21 1 0 0 0 0
32 16 1 0 0 0 0
32 23 1 0 0 0 0
33 22 1 0 0 0 0
33 25 1 0 0 0 0
34 10 1 0 0 0 0
35 12 1 0 0 0 0
16 36 1 6 0 0 0
20 37 1 1 0 0 0
22 38 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0028004
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(\C(C)=C(/[H])[C@]1(C)O[C@]([H])(C)[C@@]2(C)O[C@@]12[H])=C(C)[C@]([H])(OC(C)=O)[C@](C)(O)C1=C(C)C(OC)=CC(=O)O1
> <INCHI_IDENTIFIER>
InChI=1S/C25H34O8/c1-13(12-23(6)22-25(8,33-22)16(4)32-23)10-14(2)20(30-17(5)26)24(7,28)21-15(3)18(29-9)11-19(27)31-21/h10-12,16,20,22,28H,1-9H3/b13-12+,14-10+/t16-,20+,22+,23+,24+,25-/m1/s1
> <INCHI_KEY>
TUTTYOWVZRAQPK-HKGCJKPWSA-N
> <FORMULA>
C25H34O8
> <MOLECULAR_WEIGHT>
462.539
> <EXACT_MASS>
462.225368055
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
67
> <JCHEM_AVERAGE_POLARIZABILITY>
47.84970281343743
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate
> <ALOGPS_LOGP>
4.08
> <JCHEM_LOGP>
2.270677108666665
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.649361960941938
> <JCHEM_PKA_STRONGEST_BASIC>
-3.826969078283997
> <JCHEM_POLAR_SURFACE_AREA>
103.82000000000002
> <JCHEM_REFRACTIVITY>
123.86219999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.94e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3-methyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$