Molecule

ID:132259

General Information
Structure
MolImage
Molecular Formula
C₇₁H₁₁₃N₂₃O₂₈
Molecular Mass
1736.79422
Exact Mass
1735.81254009
Charge
0
InChI
InChI=1S/C71H113N23O28/c1-33(2)25-44(90-65(116)46(30-95)82-54(103)29-81-57(108)36(73)26-34-10-12-35(98)13-11-34)69(120)94-24-6-9-49(94)68(119)88-41(16-20-52(76)101)61(112)83-37(7-3-4-22-72)58(109)92-47(31-96)66(117)86-39(14-18-50(74)99)60(111)84-38(8-5-23-80-71(78)79)59(110)93-48(32-97)67(118)87-40(15-19-51(75)100)62(113)89-43(28-56(106)107)64(115)85-42(17-21-55(104)105)63(114)91-45(70(121)122)27-53(77)102/h10-13,33,36-49,95-98H,3-9,14-32,72-73H2,1-2H3,(H2,74,99)(H2,75,100)(H2,76,101)(H2,77,102)(H,81,108)(H,82,103)(H,83,112)(H,84,111)(H,85,115)(H,86,117)(H,87,118)(H,88,119)(H,89,113)(H,90,116)(H,91,114)(H,92,109)(H,93,110)(H,104,105)(H,106,107)(H,121,122)(H4,78,79,80)
InChIKey
ROVJYNCPHLNVSO-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)NC(C(=O)O)CC(=O)N)CCC(=O)O)CC(=O)O)CCC(=O)N)CO)CCCNC(=N)N)CCC(=O)N)CO)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CO)CC(C)C)CCC(=O)N
Isomeric Smiles
CC(C)CC(C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CO)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Calculated Properties
JChem
Acid pKa
2.7743404
H Acceptors
33
H Donor
29
LogD (pH = 5.5)
-22.056406
LogD (pH = 7.4)
-22.2048
Log P
-22.056183
Molar Refractivity
424.0199
Polarizability
162.28113
Polar Surface Area
877.73
Rotatable Bonds
59
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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