Molecule

ID:72646

General Information
Structure
MolImage
Molecular Formula
C₇₂H₁₀₁N₁₇O₂₆
Molecular Mass
1620.67064
Exact Mass
1619.71036644
Charge
0
InChI
InChI=1S/C72H101N17O26/c1-5-6-7-8-9-10-11-22-53(93)81-44(25-38-31-76-42-20-15-13-17-39(38)42)66(108)84-45(27-52(75)92)67(109)86-48(30-59(102)103)68(110)89-61-37(4)115-72(114)49(26-51(91)40-18-12-14-19-41(40)74)87-71(113)60(35(2)24-56(96)97)88-69(111)50(34-90)82-55(95)32-77-63(105)46(28-57(98)99)83-62(104)36(3)79-65(107)47(29-58(100)101)85-64(106)43(21-16-23-73)80-54(94)33-78-70(61)112/h12-15,17-20,31,35-37,43-50,60-61,76,90H,5-11,16,21-30,32-34,73-74H2,1-4H3,(H2,75,92)(H,77,105)(H,78,112)(H,79,107)(H,80,94)(H,81,93)(H,82,95)(H,83,104)(H,84,108)(H,85,106)(H,86,109)(H,87,113)(H,88,111)(H,89,110)(H,96,97)(H,98,99)(H,100,101)(H,102,103)/t35-,36+,37+,43-,44-,45+,46-,47-,48-,49-,50+,60-,61-/m0/s1
InChIKey
DOAKLVKFURWEDJ-QAMDLYIKSA-N
Canonic Smiles
NCCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)CCCCCCCCC)CC(=O)N)CC(=O)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)C)CC(=O)O)CO)[C@H](CC(=O)O)C)CC(=O)c1ccccc1N
Isomeric Smiles
C1NC(=O)[C@H]([C@H](OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC1=O)CCCN)C)CC(=O)O)CO)[C@H](CC(=O)O)C)CC(=O)c1ccccc1N)C)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CCCCCCCCC)CC(=O)N)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.9766474
H Acceptors
27
H Donor
22
LogD (pH = 5.5)
-14.167885
LogD (pH = 7.4)
-18.900747
Log P
-9.365402
Molar Refractivity
393.5654
Polarizability
155.05566
Polar Surface Area
702.02
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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