Molecule

ID:106453

General Information
Structure
MolImage
Molecular Formula
C₃₈H₅₅N₇O₁₂
Molecular Mass
801.883
Exact Mass
801.39087024
Charge
0
InChI
InChI=1S/C38H55N7O12/c1-19(2)32(37(55)43-25(9-7-8-16-39)34(52)41-23-10-11-24-21(5)17-31(51)57-28(24)18-23)45-38(56)33(20(3)4)44-36(54)27(13-15-30(49)50)42-35(53)26(40-22(6)46)12-14-29(47)48/h10-11,17-20,25-27,32-33H,7-9,12-16,39H2,1-6H3,(H,40,46)(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,45,56)(H,47,48)(H,49,50)/t25-,26-,27-,32-,33-/m0/s1
InChIKey
XNSCAUZOUBBHER-JCVZHIKZSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCC(=O)O)CCC(=O)O
Isomeric Smiles
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
Calculated Properties
JChem
Acid pKa
3.5432835
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-4.057842
LogD (pH = 7.4)
-5.758456
Log P
-2.9777255
Molar Refractivity
204.0648
Polarizability
79.15047
Polar Surface Area
301.52
Rotatable Bonds
23
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
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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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