Molecule

ID:132143

General Information
Structure
MolImage
Molecular Formula
C₈₅H₁₂₄N₂₄O₂₀
Molecular Mass
1802.04286
Exact Mass
1800.94237249
Charge
0
InChI
InChI=1S/C85H124N24O20/c1-12-46(9)69(107-77(121)58(31-50-23-25-54(111)26-24-50)101-79(123)67(44(5)6)105-71(115)55(21-17-27-92-85(87)88)97-75(119)61(36-66(113)114)96-48(11)110)82(126)103-62(34-53-39-91-42-95-53)83(127)109-28-18-22-64(109)78(122)100-57(30-49-19-15-14-16-20-49)72(116)99-59(32-51-37-89-40-93-51)73(117)98-56(29-43(3)4)76(120)106-68(45(7)8)80(124)108-70(47(10)13-2)81(125)102-60(33-52-38-90-41-94-52)74(118)104-63(84(128)129)35-65(86)112/h14-16,19-20,23-26,37-47,55-64,67-70,111H,12-13,17-18,21-22,27-36H2,1-11H3,(H2,86,112)(H,89,93)(H,90,94)(H,91,95)(H,96,110)(H,97,119)(H,98,117)(H,99,116)(H,100,122)(H,101,123)(H,102,125)(H,103,126)(H,104,118)(H,105,115)(H,106,120)(H,107,121)(H,108,124)(H,113,114)(H,128,129)(H4,87,88,92)/t46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,67-,68-,69-,70-/m0/s1
InChIKey
VGQNODAMSAWGST-PRYFVWDJSA-N
Canonic Smiles
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)Cc1c[nH]cn1)[C@H](CC)C)C(C)C)CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CCCNC(=N)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)C
Calculated Properties
JChem
Acid pKa
3.042236
H Acceptors
26
H Donor
23
LogD (pH = 5.5)
-8.672912
LogD (pH = 7.4)
-8.079616
Log P
-8.024794
Molar Refractivity
470.8801
Polarizability
179.53369
Polar Surface Area
684.47
Rotatable Bonds
53
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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