Molecule

ID:2416

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₃NO₆
Molecular Mass
465.62272
Exact Mass
465.3090381
Charge
0
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15-,16+,17+,18+,19+,20-,21-,24+,25+,26-/m1/s1
InChIKey
RFDAIACWWDREDC-YUHACDEOSA-N
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)NCC(=O)O)C)C)O)C
Isomeric Smiles
C[C@H](CCC(=O)NCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Calculated Properties
JChem
Acid pKa
3.773337
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-0.35080916
LogD (pH = 7.4)
-1.8972445
Log P
1.3772112
Molar Refractivity
123.5928
Polarizability
49.32588
Polar Surface Area
127.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.7
LOG S
-4.27
Solubility (Water)
2.48e-02 g/l
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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