Molecule

ID:132420

General Information
Structure
MolImage
Molecular Formula
C₃₄H₅₉NO₁₅
Molecular Mass
721.82996
Exact Mass
721.38847019
Charge
0
InChI
InChI=1S/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t19-,20+,21-,22+,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
UVBUBMSSQKOIBE-DSLOAKGESA-N
Canonic Smiles
CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@H](C(=O)O)CC(=O)O)C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@@H](N)C)O)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
Isomeric Smiles
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-8.29
LogD (pH = 5.5)
-3.24
Log P
-0.67
Rotatable Bonds
31
H Donor
8
H Acceptors
14
Lipinski's Rule of Five
false
Acid pKa
3.16
Polar Surface Area
288.51
Polarizability
76.67
Molar Refractivity
175.71
LOG S
-1.72
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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