Molecule

ID:133371

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₃NNaO₅
Molecular Mass
472.61309
Exact Mass
472.30389276
Charge
0
InChI
InChI=1S/C26H43NO5.Na/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-;/m1./s1
InChIKey
IIYSTUUVIASHBG-YEUHZSMFSA-N
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NCC(=O)O)C)C)C.[Na]
Isomeric Smiles
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)O)C)O)C.[Na]
Calculated Properties
JChem
Acid pKa
3.7733188
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
0.95795584
LogD (pH = 7.4)
-0.58847976
Log P
2.685976
Molar Refractivity
122.0003
Polarizability
48.680336
Polar Surface Area
106.86
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation