Molecule

ID:106261

General Information
Structure
MolImage
Molecular Formula
C₆₀H₈₃N₁₅O₁₅
Molecular Mass
1254.39252
Exact Mass
1253.61930703
Charge
0
InChI
InChI=1S/C60H83N15O15/c1-37(2)31-47(70-56(81)44(21-11-13-27-61)67-53(78)41-19-9-10-20-42(41)63)57(82)73-50(36-90-35-39-17-7-4-8-18-39)60(85)71-48(32-38-15-5-3-6-16-38)58(83)72-49(34-76)59(84)68-45(22-12-14-28-62)55(80)69-46(25-26-52(64)77)54(79)66-30-29-65-43-24-23-40(74(86)87)33-51(43)75(88)89/h3-10,15-20,23-24,33,37,44-50,65,76H,11-14,21-22,25-32,34-36,61-63H2,1-2H3,(H2,64,77)(H,66,79)(H,67,78)(H,68,84)(H,69,80)(H,70,81)(H,71,85)(H,72,83)(H,73,82)/t44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
RQJMMOQZNNUSLM-OLLPCQKTSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)NCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccccc1N)CCCCN)CC(C)C)COCc1ccccc1)Cc1ccccc1)CO
Isomeric Smiles
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)c1ccccc1N)C(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.40939
H Acceptors
19
H Donor
14
LogD (pH = 5.5)
-5.370825
LogD (pH = 7.4)
-4.5259867
Log P
0.3977333
Molar Refractivity
332.7283
Polarizability
126.67445
Polar Surface Area
487.08
Rotatable Bonds
41
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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