Molecule

ID:103794

General Information
Structure
MolImage
Molecular Formula
C₅₈H₇₃N₁₃O₂₁S₂
Molecular Mass
1352.40472
Exact Mass
1351.44853842
Charge
0
InChI
InChI=1S/C58H73N13O21S2/c1-29(72)49(71-57(87)40(23-31-12-14-33(15-13-31)92-94(89,90)91)68-56(86)43(26-48(78)79)69-52(82)37(16-18-44(59)73)65-51(81)36-17-19-45(74)63-36)58(88)62-28-46(75)64-41(24-32-27-61-35-11-7-6-10-34(32)35)54(84)66-38(20-21-93-2)53(83)70-42(25-47(76)77)55(85)67-39(50(60)80)22-30-8-4-3-5-9-30/h3-15,27,29,36-43,49,61,72H,16-26,28H2,1-2H3,(H2,59,73)(H2,60,80)(H,62,88)(H,63,74)(H,64,75)(H,65,81)(H,66,84)(H,67,85)(H,68,86)(H,69,82)(H,70,83)(H,71,87)(H,76,77)(H,78,79)(H,89,90,91)
InChIKey
YRALAIOMGQZKOW-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N)CC(=O)O)Cc1ccc(cc1)OS(=O)(=O)O
Isomeric Smiles
CSCCC(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
Calculated Properties
JChem
Acid pKa
-2.035095
H Acceptors
20
H Donor
17
LogD (pH = 5.5)
-10.784196
LogD (pH = 7.4)
-14.010771
Log P
-5.227809
Molar Refractivity
325.7435
Polarizability
129.04381
Polar Surface Area
551.4
Rotatable Bonds
38
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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