Molecule

ID:132081

General Information
Structure
MolImage
Molecular Formula
C₈₉H₁₃₀N₂₄O₂₄
Molecular Mass
1920.1309
Exact Mass
1918.96898116
Charge
0
InChI
InChI=1S/C89H130N24O24/c1-46(2)35-60(102-71(119)42-98-76(125)57(29-31-72(120)121)101-70(118)41-97-74(123)48(5)90)80(129)109-65(44-115)84(133)111-66(45-116)88(137)113-34-18-27-68(113)86(135)108-62(38-52-21-12-9-13-22-52)81(130)107-63(39-53-40-96-55-24-15-14-23-54(53)55)82(131)110-64(43-114)83(132)106-61(36-47(3)4)79(128)99-49(6)75(124)100-50(7)87(136)112-33-17-26-67(112)85(134)104-58(28-30-69(91)117)78(127)103-56(25-16-32-95-89(93)94)77(126)105-59(73(92)122)37-51-19-10-8-11-20-51/h8-15,19-24,40,46-50,56-68,96,114-116H,16-18,25-39,41-45,90H2,1-7H3,(H2,91,117)(H2,92,122)(H,97,123)(H,98,125)(H,99,128)(H,100,124)(H,101,118)(H,102,119)(H,103,127)(H,104,134)(H,105,126)(H,106,132)(H,107,130)(H,108,135)(H,109,129)(H,110,131)(H,111,133)(H,120,121)(H4,93,94,95)
InChIKey
GNNFMZHECHAEGF-UHFFFAOYSA-N
Canonic Smiles
OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CCCNC(=N)N)CCC(=O)N)C)C)CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(N)C)CCC(=O)O)CC(C)C)CO)CO)Cc1ccccc1
Isomeric Smiles
CC(C)CC(C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(Cc1ccccc1)C(=O)N)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(C)N
Calculated Properties
JChem
Acid pKa
3.494106
H Acceptors
28
H Donor
26
LogD (pH = 5.5)
-13.191358
LogD (pH = 7.4)
-11.499031
Log P
-10.757198
Molar Refractivity
496.5163
Polarizability
190.74083
Polar Surface Area
765.0
Rotatable Bonds
56
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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