Molecule

ID:131978

General Information
Structure
MolImage
Molecular Formula
C₈₄H₁₁₇N₂₁O₁₈
Molecular Mass
1708.95768
Exact Mass
1707.88854601
Charge
0
InChI
InChI=1S/C84H117N21O18/c1-42(2)26-59(74(113)91-39-70(111)105-25-17-24-67(105)82(121)101-65(32-52-38-87-41-92-52)75(114)93-45(7)40-106)97-76(115)60(27-43(3)4)98-79(118)64(31-51-37-90-58-23-16-13-20-55(51)58)99-78(117)63(30-50-36-89-57-22-15-12-19-54(50)57)96-73(112)46(8)94-83(122)71(47(9)107)103-81(120)66(33-68(86)109)100-77(116)61(28-44(5)6)102-84(123)72(48(10)108)104-80(119)62(95-69(110)34-85)29-49-35-88-56-21-14-11-18-53(49)56/h11-16,18-23,35-38,41-48,59-67,71-72,88-90,106-108H,17,24-34,39-40,85H2,1-10H3,(H2,86,109)(H,87,92)(H,91,113)(H,93,114)(H,94,122)(H,95,110)(H,96,112)(H,97,115)(H,98,118)(H,99,117)(H,100,116)(H,101,121)(H,102,123)(H,103,120)(H,104,119)/t45-,46-,47-,48+,59-,60-,61-,62-,63+,64+,65-,66-,67-,71+,72-/m0/s1
InChIKey
YVZGSAYDOLVILH-XFVAFISTSA-N
Canonic Smiles
OC[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CN)CC(C)C)CC(=O)N)C)CC(C)C)CC(C)C)Cc1nc[nH]c1)C
Isomeric Smiles
C[C@@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CN
Calculated Properties
JChem
Acid pKa
11.346012
H Acceptors
20
H Donor
22
LogD (pH = 5.5)
-6.4322743
LogD (pH = 7.4)
-4.0120077
Log P
-3.3892639
Molar Refractivity
446.4107
Polarizability
177.45372
Polar Surface Area
604.46
Rotatable Bonds
46
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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