Molecule

ID:134367

General Information
Structure
MolImage
Molecular Formula
C₆₇H₁₁₃N₁₇O₁₈S
Molecular Mass
1476.78222
Exact Mass
1475.81702086
Charge
0
InChI
InChI=1S/C67H113N17O18S/c1-33(2)28-45(61(96)79-48(31-50(70)88)63(98)81-49(32-85)65(100)83-53(36(7)8)67(102)80-46(29-34(3)4)64(99)84-54(38(10)86)55(71)90)77-62(97)47(30-39-18-20-40(87)21-19-39)78-59(94)41(16-12-14-25-68)74-58(93)42(17-13-15-26-69)76-66(101)52(35(5)6)82-56(91)37(9)72-57(92)44(24-27-103-11)75-60(95)43-22-23-51(89)73-43/h18-21,33-38,41-49,52-54,85-87H,12-17,22-32,68-69H2,1-11H3,(H2,70,88)(H2,71,90)(H,72,92)(H,73,89)(H,74,93)(H,75,95)(H,76,101)(H,77,97)(H,78,94)(H,79,96)(H,80,102)(H,81,98)(H,82,91)(H,83,100)(H,84,99)
InChIKey
AHQRVCDJIDPDFQ-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)C(O)C)CC(C)C)C(C)C)CO)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C1CCC(=O)N1)CCSC)C)CCCCN
Isomeric Smiles
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C1CCC(=O)N1
Calculated Properties
JChem
Acid pKa
9.350745
H Acceptors
20
H Donor
20
LogD (pH = 5.5)
-11.280158
LogD (pH = 7.4)
-10.253687
Log P
-6.384665
Molar Refractivity
376.494
Polarizability
148.42314
Polar Surface Area
577.21
Rotatable Bonds
48
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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