Mrv1652305152107102D
39 40 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
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
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
7.8592 2.0625 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 0 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
2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5737 2.4750 0.0000 O 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
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
1.0164 2.3645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8 6 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 7 1 0 0 0 0
13 12 1 0 0 0 0
18 1 1 0 0 0 0
18 2 1 0 0 0 0
18 8 2 0 0 0 0
19 3 1 0 0 0 0
19 9 1 0 0 0 0
19 10 2 0 0 0 0
20 4 1 0 0 0 0
20 11 1 0 0 0 0
20 12 2 0 0 0 0
21 14 2 0 0 0 0
21 17 1 0 0 0 0
22 14 1 0 0 0 0
23 15 1 0 0 0 0
24 16 1 0 0 0 0
25 21 1 0 0 0 0
26 25 1 0 0 0 0
27 5 1 0 0 0 0
27 15 1 0 0 0 0
27 16 1 0 0 0 0
28 13 1 0 0 0 0
28 22 1 0 0 0 0
28 26 1 0 0 0 0
29 22 2 0 0 0 0
30 23 2 0 0 0 0
31 23 1 0 0 0 0
32 24 2 0 0 0 0
33 25 2 0 0 0 0
34 27 1 0 0 0 0
35 17 1 0 0 0 0
35 24 1 0 0 0 0
36 26 1 0 0 0 0
36 28 1 0 0 0 0
37 10 1 0 0 0 0
38 12 1 0 0 0 0
26 39 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0014027
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC12O[C@]1([H])C(=O)C(COC(=O)CC(C)(O)CC(O)=O)=CC2=O)=C(\C)CCC=C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27?,28?/m1/s1
> <INCHI_KEY>
NIBXHVDVUJEQPO-OFWAVEGMSA-N
> <FORMULA>
C28H38O8
> <MOLECULAR_WEIGHT>
502.604
> <EXACT_MASS>
502.256668184
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
54.748889370985225
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(1S)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <ALOGPS_LOGP>
3.54
> <JCHEM_LOGP>
4.474234818666666
> <ALOGPS_LOGS>
-5.29
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.802693181989241
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.893482050773206
> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083987734509385
> <JCHEM_POLAR_SURFACE_AREA>
130.5
> <JCHEM_REFRACTIVITY>
137.3455
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.55e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(1S)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy}-3-hydroxy-3-methyl-5-oxopentanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$