Molecule

ID:106260

General Information
Structure
MolImage
Molecular Formula
C₄₈H₆₉N₁₃O₁₃
Molecular Mass
1036.14076
Exact Mass
1035.51377933
Charge
0
InChI
InChI=1S/C48H69N13O13/c1-3-29(2)41(59-42(64)32-15-7-8-16-33(32)51)48(70)55-36(18-10-12-22-50)44(66)54-35(17-9-11-21-49)45(67)57-39(28-63)47(69)58-38(27-62)46(68)56-37(25-30-13-5-4-6-14-30)43(65)53-24-23-52-34-20-19-31(60(71)72)26-40(34)61(73)74/h4-8,13-16,19-20,26,29,35-39,41,52,62-63H,3,9-12,17-18,21-25,27-28,49-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,70)(H,56,68)(H,57,67)(H,58,69)(H,59,64)/t29-,35-,36-,37-,38-,39-,41-/m0/s1
InChIKey
PMICBVLOWKUARI-BSSXHAPOSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])Cc1ccccc1)CO)CO)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)c1ccccc1N)CCCCN
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)c1ccccc1N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.359358
H Acceptors
17
H Donor
13
LogD (pH = 5.5)
-5.9638724
LogD (pH = 7.4)
-5.11808
Log P
-0.21455455
Molar Refractivity
273.3775
Polarizability
103.55284
Polar Surface Area
425.89
Rotatable Bonds
33
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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