Molecule

ID:129840

General Information
Structure
MolImage
Molecular Formula
C₂₉H₂₄O₁₂
Molecular Mass
564.49366
Exact Mass
564.12677621
Charge
0
InChI
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
InChIKey
IPMYMEWFZKHGAX-ZKSIBHASSA-N
Canonic Smiles
Oc1cc2O[C@@H]([C@@H](Cc2c(c1)O)O)c1cc(=O)c(c2c(c1)c(cc(c2O)O)[C@H]1Oc2cc(O)cc(c2C[C@H]1O)O)O
Isomeric Smiles
c1c(cc(=O)c(c2c1c(cc(c2O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O)O)[C@@H]1[C@@H](Cc2c(cc(cc2O1)O)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.95
LogD (pH = 5.5)
0.57
Log P
0.80
Rotatable Bonds
2
H Donor
9
H Acceptors
12
Lipinski's Rule of Five
false
Acid pKa
5.67
Polar Surface Area
217.60
Polarizability
55.96
Molar Refractivity
146.54
LOG S
-3.63
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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