Molecule

ID:103283

General Information
Structure
MolImage
Molecular Formula
C₅₀H₇₃N₁₇O₁₁S
Molecular Mass
1120.28692
Exact Mass
1119.53961724
Charge
0
InChI
InChI=1S/C50H73N17O11S/c1-25(2)13-34(46(74)63-33(43(53)71)11-12-79-6)64-47(75)36(15-29-20-54-23-58-29)62-41(70)22-57-50(78)42(26(3)4)67-44(72)27(5)60-45(73)35(14-28-19-56-32-10-8-7-9-31(28)32)65-48(76)37(16-30-21-55-24-59-30)66-49(77)38(17-39(52)68)61-40(69)18-51/h7-10,19-21,23-27,33-38,42,56H,11-18,22,51H2,1-6H3,(H2,52,68)(H2,53,71)(H,54,58)(H,55,59)(H,57,78)(H,60,73)(H,61,69)(H,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)
InChIKey
RWBLWXCGQLZKLK-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)N)Cc1nc[nH]c1)C)CC(C)C
Isomeric Smiles
CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(=O)N)NC(=O)CN)C(C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
11.492395
H Acceptors
14
H Donor
15
LogD (pH = 5.5)
-8.942435
LogD (pH = 7.4)
-5.790145
Log P
-5.1171265
Molar Refractivity
286.3213
Polarizability
112.75701
Polar Surface Area
447.25
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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