Molecule

ID:132899

General Information
Structure
MolImage
Molecular Formula
C₄₃H₇₈N₆O₁₃
Molecular Mass
887.11182
Exact Mass
886.56268659
Charge
0
InChI
InChI=1S/C43H78N6O13/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(52)45-26-21-20-22-32(42(58)59)48-35(53)25-24-31(39(44)55)49-40(56)28(2)46-41(57)29(3)61-38-36(47-30(4)51)43(60)62-33(27-50)37(38)54/h28-29,31-33,36-38,43,50,54,60H,5-27H2,1-4H3,(H2,44,55)(H,45,52)(H,46,57)(H,47,51)(H,48,53)(H,49,56)(H,58,59)/t28-,29+,31+,32-,33+,36+,37+,38+,43?/m0/s1
InChIKey
FKHUGQZRBPETJR-FZKCHLSLSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](O[C@@H]1[C@@H](NC(=O)C)C(O)O[C@@H]([C@H]1O)CO)C)C
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O
Calculated Properties
JChem
Acid pKa
3.6667876
H Acceptors
13
H Donor
10
LogD (pH = 5.5)
-0.07522818
LogD (pH = 7.4)
-1.5629301
Log P
1.755661
Molar Refractivity
227.2571
Polarizability
90.4234
Polar Surface Area
305.04
Rotatable Bonds
35
Lipinski's Rule of Five
false
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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