Molecule

ID:102743

General Information
Structure
MolImage
Molecular Formula
C₂₄H₃₉NaO₅
Molecular Mass
430.55323
Exact Mass
430.26951863
Charge
0
InChI
InChI=1S/C24H40O5.Na/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);/q;+1/p-1/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-;/m1./s1
InChIKey
NRHMKIHPTBHXPF-TUJRSCDTSA-M
Canonic Smiles
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)[O-])C)C)O)C.[Na+]
Isomeric Smiles
[Na+].[O-]C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@@H]([C@@]4([C@@H](C[C@H](O)CC4)C[C@H]3O)C)C[C@H](O)[C@]12C
Calculated Properties
JChem
LogD (pH = 7.4)
-0.35
LogD (pH = 5.5)
1.42
Log P
2.48
Rotatable Bonds
4
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
4.48
Polar Surface Area
100.82
Polarizability
46.70
Molar Refractivity
121.63
LOG S
-3.31
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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