Molecule

ID:133174

General Information
Structure
MolImage
Molecular Formula
C₄₇H₅₉N₉NaO₁₄S₃
Molecular Mass
1093.20803
Exact Mass
1092.32412989
Charge
0
InChI
InChI=1S/C47H59N9O14S3.Na/c1-27(57)51-37(22-29-13-15-31(16-14-29)70-73(67,68)69)45(64)53-34(17-19-71-2)43(62)50-26-40(58)52-38(23-30-25-49-33-12-8-7-11-32(30)33)46(65)54-35(18-20-72-3)44(63)56-39(24-41(59)60)47(66)55-36(42(48)61)21-28-9-5-4-6-10-28;/h4-16,25,34-39,49H,17-24,26H2,1-3H3,(H2,48,61)(H,50,62)(H,51,57)(H,52,58)(H,53,64)(H,54,65)(H,55,66)(H,56,63)(H,59,60)(H,67,68,69);
InChIKey
DKZJALNFRYQQRC-UHFFFAOYSA-N
Canonic Smiles
CSCCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)CCSC)Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)C.[Na]
Isomeric Smiles
CC(=O)NC(Cc1ccc(cc1)OS(=O)(=O)O)C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N.[Na]
Calculated Properties
JChem
Acid pKa
-2.0350945
H Acceptors
13
H Donor
11
LogD (pH = 5.5)
-4.2942452
LogD (pH = 7.4)
-5.942422
Log P
-0.40477827
Molar Refractivity
268.1828
Polarizability
106.25261
Polar Surface Area
363.48
Rotatable Bonds
30
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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