Molecule

ID:106603

General Information
Structure
MolImage
Molecular Formula
C₇₆H₁₃₂N₂₀O₂₆
Molecular Mass
1741.97968
Exact Mass
1740.96216444
Charge
0
InChI
InChI=1S/C76H132N20O26/c1-13-39(9)58(93-61(107)41(11)83-73(119)60(42(12)99)95-69(115)51(35-98)90-70(116)52-21-18-30-96(52)74(120)57(38(7)8)92-53(100)33-82-62(108)43(78)22-25-54(101)102)71(117)86-45(20-17-29-81-76(79)80)63(109)85-46(23-26-55(103)104)65(111)94-59(40(10)14-2)72(118)91-50(34-97)68(114)89-49(32-37(5)6)67(113)88-48(31-36(3)4)66(112)84-44(19-15-16-28-77)64(110)87-47(75(121)122)24-27-56(105)106/h36-52,57-60,97-99H,13-35,77-78H2,1-12H3,(H,82,108)(H,83,119)(H,84,112)(H,85,109)(H,86,117)(H,87,110)(H,88,113)(H,89,114)(H,90,116)(H,91,118)(H,92,100)(H,93,107)(H,94,111)(H,95,115)(H,101,102)(H,103,104)(H,105,106)(H,121,122)(H4,79,80,81)/t39-,40-,41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,57-,58-,59-,60-/m0/s1
InChIKey
JCXVGSUDEJTPFS-IVBRFITJSA-N
Canonic Smiles
NCCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CO)C)CCCNC(=N)N)CCC(=O)O)CO)CC(C)C)CC(C)C
Isomeric Smiles
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8996668
H Acceptors
31
H Donor
26
LogD (pH = 5.5)
-15.180687
LogD (pH = 7.4)
-16.96226
Log P
-14.1847725
Molar Refractivity
438.8486
Polarizability
168.89165
Polar Surface Area
751.54
Rotatable Bonds
59
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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