Molecule

ID:103745

General Information
Structure
MolImage
Molecular Formula
C₄₆H₇₃N₁₃O₁₀
Molecular Mass
968.15292
Exact Mass
967.5603356
Charge
0
InChI
InChI=1S/C46H73N13O10/c1-8-26(5)37(43(66)55-33(21-29-22-50-24-52-29)44(67)59-19-11-13-34(59)41(64)58-38(45(68)69)27(6)9-2)57-40(63)32(20-28-14-16-30(60)17-15-28)54-42(65)36(25(3)4)56-39(62)31(53-35(61)23-49-7)12-10-18-51-46(47)48/h14-17,22,24-27,31-34,36-38,49,60H,8-13,18-21,23H2,1-7H3,(H,50,52)(H,53,61)(H,54,65)(H,55,66)(H,56,62)(H,57,63)(H,58,64)(H,68,69)(H4,47,48,51)
InChIKey
ZVUNAQTWOGAJRE-UHFFFAOYSA-N
Canonic Smiles
CNCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(CC)C)C(=O)O)Cc1c[nH]cn1)C(CC)C)Cc1ccc(cc1)O)C(C)C)CCCNC(=N)N
Isomeric Smiles
CCC(C)C(NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)CNC)C(C)C)C(C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4903052
H Acceptors
15
H Donor
13
LogD (pH = 5.5)
-5.855045
LogD (pH = 7.4)
-3.4425151
Log P
-2.514235
Molar Refractivity
262.7594
Polarizability
98.4471
Polar Surface Area
355.05
Rotatable Bonds
28
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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