Molecule

ID:103075

General Information
Structure
MolImage
Molecular Formula
C₇₁H₁₁₀N₂₂O₁₈S
Molecular Mass
1591.8347
Exact Mass
1590.80891579
Charge
0
InChI
InChI=1S/C71H110N22O18S/c1-35(2)25-48(90-63(103)44(15-11-12-23-72)87-65(105)46(16-19-53(73)94)88-64(104)45-18-21-56(97)83-45)62(102)79-32-57(98)85-52(29-55(75)96)70(110)89-47(17-20-54(74)95)66(106)92-50(27-39-30-78-42-14-10-9-13-41(39)42)67(107)82-38(7)61(101)93-59(37(5)6)71(111)80-33-58(99)84-51(28-40-31-77-34-81-40)69(109)91-49(26-36(3)4)68(108)86-43(60(76)100)22-24-112-8/h9-10,13-14,30-31,34-38,43-52,59,78H,11-12,15-29,32-33,72H2,1-8H3,(H2,73,94)(H2,74,95)(H2,75,96)(H2,76,100)(H,77,81)(H,79,102)(H,80,111)(H,82,107)(H,83,97)(H,84,99)(H,85,98)(H,86,108)(H,87,105)(H,88,104)(H,89,110)(H,90,103)(H,91,109)(H,92,106)(H,93,101)
InChIKey
DXMFSGIDMUPBCC-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N
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(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(C)C)C(=O)N
Calculated Properties
JChem
Acid pKa
10.143988
H Acceptors
20
H Donor
21
LogD (pH = 5.5)
-12.229305
LogD (pH = 7.4)
-11.339677
Log P
-9.120451
Molar Refractivity
402.8821
Polarizability
158.49481
Polar Surface Area
650.25
Rotatable Bonds
51
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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