Molecule

ID:132533

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₆NNaO₁₂
Molecular Mass
719.75041
Exact Mass
719.2917702
Charge
0
InChI
InChI=1S/C37H47NO12.Na/c1-16-11-10-12-17(2)36(46)38-23-15-24(40)26-27(32(23)44)31(43)21(6)34-28(26)35(45)37(8,50-34)48-14-13-25(47-9)18(3)33(49-22(7)39)20(5)30(42)19(4)29(16)41;/h10-16,18-20,25,29-30,33,40-44H,1-9H3,(H,38,46);/q;+1/p-1/b11-10-,14-13-,17-12-;/t16-,18+,19+,20+,25-,29-,30+,33+,37-;/m0./s1
InChIKey
YVOFSHPIJOYKSH-DITFEXNXSA-M
Canonic Smiles
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2c([O-])cc(c(c2c(c3C)O)O)NC(=O)/C(=C\C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C.[Na+]
Isomeric Smiles
Cc1c(c2c3c(cc(c2O)NC(=O)/C(=C\C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H](/C=C\O[C@@]2(C(=O)c3c1O2)C)OC)C)OC(=O)C)C)O)C)O)C)/C)[O-])O.[Na+]
Calculated Properties
JChem
Acid pKa
7.0917516
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
4.1634398
LogD (pH = 7.4)
3.6780498
Log P
4.1743436
Molar Refractivity
198.3485
Polarizability
72.22435
Polar Surface Area
204.14
Rotatable Bonds
3
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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