Molecule

ID:133200

General Information
Structure
MolImage
Molecular Formula
C₈₂H₁₀₈N₁₈O₂₀S₂
Molecular Mass
1729.97352
Exact Mass
1728.74286995
Charge
0
InChI
InChI=1S/C82H108N18O20S2/c1-45(102)68-80(117)96-60(37-49-22-10-5-11-23-49)77(114)100-69(46(2)103)81(118)97-63(42-101)78(115)98-65(82(119)120)44-122-121-43-64(89-67(106)41-88-70(107)54(85)34-50-28-30-52(104)31-29-50)79(116)91-56(26-14-16-32-83)71(108)95-62(39-66(86)105)76(113)93-58(35-47-18-6-3-7-19-47)73(110)92-59(36-48-20-8-4-9-21-48)74(111)94-61(38-51-40-87-55-25-13-12-24-53(51)55)75(112)90-57(72(109)99-68)27-15-17-33-84/h3-13,18-25,28-31,40,45-46,54,56-65,68-69,87,101-104H,14-17,26-27,32-39,41-44,83-85H2,1-2H3,(H2,86,105)(H,88,107)(H,89,106)(H,90,112)(H,91,116)(H,92,110)(H,93,113)(H,94,111)(H,95,108)(H,96,117)(H,97,118)(H,98,115)(H,99,109)(H,100,114)(H,119,120)
InChIKey
HTAVEOUQMYLKNB-UHFFFAOYSA-N
Canonic Smiles
NCCCCC1NC(=O)C(CSSCC(NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)N)Cc1ccccc1)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CCCCN)C(O)C)C(O)C)C(=O)O)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
Isomeric Smiles
CC(C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1ccccc1)CC(=O)N)CCCCN)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)C(=O)O)CO)C(C)O)Cc1ccccc1)O
Calculated Properties
JChem
Acid pKa
2.8840387
H Acceptors
23
H Donor
23
LogD (pH = 5.5)
-11.732656
LogD (pH = 7.4)
-9.438638
Log P
-7.483734
Molar Refractivity
446.8599
Polarizability
176.15625
Polar Surface Area
633.46
Rotatable Bonds
28
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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