Mrv1652305152106132D
40 41 0 0 1 0 999 V2000
1.4289 -7.7487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1914 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0177 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -5.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -2.7474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -6.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -4.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -3.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -7.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -4.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8592 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.6500 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
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4289 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4302 2.0625 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
7.8592 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8427 1.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2539 -3.4618 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9312 -1.2585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9 7 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 8 1 0 0 0 0
14 13 1 0 0 0 0
19 1 1 0 0 0 0
19 2 1 0 0 0 0
19 9 2 0 0 0 0
20 3 1 0 0 0 0
20 10 1 0 0 0 0
20 11 2 0 0 0 0
21 4 1 0 0 0 0
21 12 1 0 0 0 0
21 13 2 0 0 0 0
22 5 1 0 0 0 0
22 16 1 0 0 0 0
23 15 2 0 0 0 0
23 18 1 0 0 0 0
24 15 1 0 0 0 0
25 17 1 0 0 0 0
26 23 1 0 0 0 0
27 26 1 0 0 0 0
28 6 1 0 0 0 0
28 16 1 0 0 0 0
28 17 1 0 0 0 0
29 14 1 0 0 0 0
29 24 1 0 0 0 0
29 27 1 0 0 0 0
30 22 2 0 0 0 0
31 24 2 0 0 0 0
32 25 2 0 0 0 0
26 33 1 6 0 0 0
34 28 1 0 0 0 0
35 18 1 0 0 0 0
35 25 1 0 0 0 0
36 27 1 0 0 0 0
36 29 1 0 0 0 0
37 11 1 0 0 0 0
38 13 1 0 0 0 0
26 39 1 1 0 0 0
27 40 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0012765
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC12O[C@]1([H])[C@]([H])(O)C(COC(=O)CC(C)(O)CC(C)=O)=CC2=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28?,29?/m1/s1
> <INCHI_KEY>
MNXQOIADDWQXHH-FYRVNETASA-N
> <FORMULA>
C29H42O7
> <MOLECULAR_WEIGHT>
502.648
> <EXACT_MASS>
502.293053692
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
78
> <JCHEM_AVERAGE_POLARIZABILITY>
56.37943559696024
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
> <ALOGPS_LOGP>
3.79
> <JCHEM_LOGP>
4.036494949333336
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.615723535593538
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.080611233324348
> <JCHEM_PKA_STRONGEST_BASIC>
-2.971064026391373
> <JCHEM_POLAR_SURFACE_AREA>
113.43
> <JCHEM_REFRACTIVITY>
141.5882
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.89e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
> <JCHEM_VEBER_RULE>
0
$$$$