Molecule

ID:103751

General Information
Structure
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Molecular Formula
C₈₃H₁₂₂N₂₄O₁₉
Molecular Mass
1760.00618
Exact Mass
1758.9318078
Charge
0
InChI
InChI=1S/C83H122N24O19/c1-11-45(9)67(105-75(118)57(30-48-22-24-52(108)25-23-48)99-77(120)65(43(5)6)103-70(113)54(20-16-26-91-83(86)87)95-69(112)53(84)34-64(110)111)80(123)101-60(33-51-38-90-41-94-51)81(124)107-27-17-21-62(107)76(119)98-56(29-47-18-14-13-15-19-47)71(114)97-58(31-49-36-88-39-92-49)72(115)96-55(28-42(3)4)74(117)104-66(44(7)8)78(121)106-68(46(10)12-2)79(122)100-59(32-50-37-89-40-93-50)73(116)102-61(82(125)126)35-63(85)109/h13-15,18-19,22-25,36-46,53-62,65-68,108H,11-12,16-17,20-21,26-35,84H2,1-10H3,(H2,85,109)(H,88,92)(H,89,93)(H,90,94)(H,95,112)(H,96,115)(H,97,114)(H,98,119)(H,99,120)(H,100,122)(H,101,123)(H,102,116)(H,103,113)(H,104,117)(H,105,118)(H,106,121)(H,110,111)(H,125,126)(H4,86,87,91)
InChIKey
UYYRANYWSOXAEK-UHFFFAOYSA-N
Canonic Smiles
CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)Cc1c[nH]cn1)C(CC)C)C(C)C)CC(C)C)Cc1c[nH]cn1)Cc1ccccc1)Cc1c[nH]cn1)NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
Isomeric Smiles
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCNC(=N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.8946662
H Acceptors
26
H Donor
23
LogD (pH = 5.5)
-9.132537
LogD (pH = 7.4)
-6.9948864
Log P
-7.031842
Molar Refractivity
461.4363
Polarizability
176.12158
Polar Surface Area
681.39
Rotatable Bonds
52
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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