Molecule

ID:128408

General Information
Structure
MolImage
Molecular Formula
C₇₀H₉₁N₁₅O₂₆
Molecular Mass
1558.55644
Exact Mass
1557.62596811
Charge
0
InChI
InChI=1S/C70H91N15O26/c1-32(2)19-40(71)61(102)79-47(25-54(90)91)67(108)83-50(28-57(96)97)69(110)85-51(29-58(98)99)70(111)84-49(27-56(94)95)68(109)81-46(24-53(88)89)63(104)75-34(5)60(101)78-44(22-36-15-17-38(86)18-16-36)62(103)74-31-52(87)76-45(23-37-30-73-41-14-10-9-13-39(37)41)65(106)80-43(20-33(3)4)64(105)82-48(26-55(92)93)66(107)77-42(59(72)100)21-35-11-7-6-8-12-35/h6-18,30,32-34,40,42-51,73,86H,19-29,31,71H2,1-5H3,(H2,72,100)(H,74,103)(H,75,104)(H,76,87)(H,77,107)(H,78,101)(H,79,102)(H,80,106)(H,81,109)(H,82,105)(H,83,108)(H,84,111)(H,85,110)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H,98,99)/t34-,40-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
InChIKey
ORZPRFPUQBDMNS-MEHQFLSCSA-N
Canonic Smiles
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C)Cc1ccc(cc1)O)C
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)N
Calculated Properties
JChem
Acid pKa
2.7517965
H Acceptors
27
H Donor
22
LogD (pH = 5.5)
-15.872273
LogD (pH = 7.4)
-23.729616
Log P
-7.597036
Molar Refractivity
375.8784
Polarizability
148.45688
Polar Surface Area
678.13
Rotatable Bonds
47
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
No Data Available
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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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