Molecule

ID:133009

General Information
Structure
MolImage
Molecular Formula
C₄₉H₇₂N₁₆O₁₁S
Molecular Mass
1093.26158
Exact Mass
1092.5287182
Charge
0
InChI
InChI=1S/C49H72N16O11S/c1-25(2)13-34(45(72)61-33(42(51)69)11-12-77-6)62-46(73)36(15-29-19-52-23-56-29)59-40(68)21-55-49(76)41(26(3)4)65-43(70)27(5)58-44(71)35(14-28-18-54-32-10-8-7-9-31(28)32)63-47(74)37(16-30-20-53-24-57-30)64-48(75)38(22-66)60-39(67)17-50/h7-10,18-20,23-27,33-38,41,54,66H,11-17,21-22,50H2,1-6H3,(H2,51,69)(H,52,56)(H,53,57)(H,55,76)(H,58,71)(H,59,68)(H,60,67)(H,61,72)(H,62,73)(H,63,74)(H,64,75)(H,65,70)
InChIKey
CDSKUMVQOSVSRF-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1[nH]cnc1)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)CO)Cc1[nH]cnc1)C)CC(C)C
Isomeric Smiles
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)CN
Calculated Properties
JChem
Acid pKa
11.434372
H Acceptors
14
H Donor
15
LogD (pH = 5.5)
-8.707321
LogD (pH = 7.4)
-6.08991
Log P
-5.392329
Molar Refractivity
281.1388
Polarizability
110.311455
Polar Surface Area
424.39
Rotatable Bonds
32
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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