Molecule

ID:73042

General Information
Structure
MolImage
Molecular Formula
C₃₁H₃₅N₂NaO₁₁
Molecular Mass
634.60617
Exact Mass
634.21385423
Charge
0
InChI
InChI=1S/C31H36N2O11.Na/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29;/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37);/q;+1/p-1/t23-,25+,26-,29-;/m1./s1
InChIKey
WWPRGAYLRGSOSU-RNROJPEYSA-M
Canonic Smiles
CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-].[Na+]
Isomeric Smiles
[C@H]1([C@H]([C@H]([C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)[O-])O)OC(=O)N)OC.[Na+]
Calculated Properties
JChem
Acid pKa
6.9646654
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
3.249165
LogD (pH = 7.4)
2.6537719
Log P
3.263811
Molar Refractivity
168.7945
Polarizability
60.387146
Polar Surface Area
198.93
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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