Molecule
ID:119249
General Information
Molecular Formula
C₃₄H₄₀O₁₆
Molecular Mass
704.6718
Exact Mass
704.2316352
Charge
0
InChI
InChI=1S/C34H40O16/c1-13(9-45-34-31(41)29(39)28(38)24(50-34)12-47-33-30(40)27(37)17(35)10-46-33)19-7-16-18(48-19)5-4-14-26(36)25-15-6-21(42-2)22(43-3)8-20(15)44-11-23(25)49-32(14)16/h4-6,8,17,19,23-25,27-31,33-35,37-41H,1,7,9-12H2,2-3H3/t17-,19-,23+,24-,25-,27-,28+,29-,30+,31+,33-,34+/m0/s1
InChIKey
CMQOKNQYLSMKJC-BNEBEJMWSA-N
Canonic Smiles
COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@H](Oc1cc2)C(=C)CO[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
c12c(C(=O)[C@H]3c4c(OC[C@H]3O2)cc(c(c4)OC)OC)ccc2c1C[C@H](O2)C(=C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
11.560152
H Acceptors
16
H Donor
6
LogD (pH = 5.5)
-0.87193006
LogD (pH = 7.4)
-0.8719597
Log P
-0.8719297
Molar Refractivity
166.3511
Polarizability
66.74904
Polar Surface Area
221.52
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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