Molecule

ID:132088

General Information
Structure
MolImage
Molecular Formula
C₂₉H₅₃N₁₁O₁₁
Molecular Mass
731.79822
Exact Mass
731.39260157
Charge
0
InChI
InChI=1S/C29H53N11O11/c1-14(31)22(44)37-17(7-4-5-11-30)24(46)38-18(8-6-12-34-29(32)33)25(47)39-19(9-10-21(42)43)26(48)40-20(13-41)27(49)35-15(2)23(45)36-16(3)28(50)51/h14-20,41H,4-13,30-31H2,1-3H3,(H,35,49)(H,36,45)(H,37,44)(H,38,46)(H,39,47)(H,40,48)(H,42,43)(H,50,51)(H4,32,33,34)/t14-,15-,16-,17-,18-,19-,20-/m0/s1
InChIKey
FRXKWWJTESTLJR-RBZZARIASA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)C)CO)CCC(=O)O)CCCNC(=N)N)NC(=O)[C@@H](N)C
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.0832422
H Acceptors
16
H Donor
14
LogD (pH = 5.5)
-12.606911
LogD (pH = 7.4)
-10.911826
Log P
-10.220088
Molar Refractivity
187.3538
Polarizability
69.525635
Polar Surface Area
383.37
Rotatable Bonds
25
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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