Molecule

ID:132909

General Information
Structure
MolImage
Molecular Formula
C₄₄H₆₇NaO₁₃
Molecular Mass
826.98475
Exact Mass
826.44793649
Charge
0
InChI
InChI=1S/C44H68O13.Na/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42;/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49);/q;+1/p-1/b10-9+;/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-;/m1./s1
InChIKey
BYHIFOCTDVNQQT-GHIYGBLASA-M
Canonic Smiles
CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@H]1O[C@@]3(CCCCO3)CC[C@H]1C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)[O-])(O)C.[Na+]
Isomeric Smiles
C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]1C(=C)[C@H]([C@H]2[C@H](O1)CC[C@]1(O2)CC[C@@H](O1)/C=C/[C@@H](C)[C@@H]1CC(=C[C@@]2(O1)[C@@H](CC[C@H](O2)C[C@](C)(C(=O)[O-])O)O)C)O)O.[Na+]
Calculated Properties
JChem
Acid pKa
3.761946
H Acceptors
13
H Donor
4
LogD (pH = 5.5)
3.3957899
LogD (pH = 7.4)
1.855299
Log P
5.134746
Molar Refractivity
221.6177
Polarizability
83.77306
Polar Surface Area
185.66
Rotatable Bonds
10
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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