Molecule

ID:104382

General Information
Structure
MolImage
Molecular Formula
C₇₃H₁₁₅N₂₃O₂₆
Molecular Mass
1730.8327
Exact Mass
1729.83836092
Charge
0
InChI
InChI=1S/C73H115N23O26/c1-35(2)29-47(93-67(116)49(34-97)85-56(103)33-83-60(109)39(75)30-37-13-15-38(98)16-14-37)71(120)96-28-8-12-51(96)69(118)89-42(18-22-53(77)100)62(111)87-40(9-4-5-25-74)61(110)84-36(3)59(108)86-41(17-21-52(76)99)63(112)91-45(10-6-26-82-73(80)81)70(119)95-27-7-11-50(95)68(117)90-43(19-23-54(78)101)64(113)92-46(32-58(106)107)66(115)88-44(20-24-57(104)105)65(114)94-48(72(121)122)31-55(79)102/h13-16,35-36,39-51,97-98H,4-12,17-34,74-75H2,1-3H3,(H2,76,99)(H2,77,100)(H2,78,101)(H2,79,102)(H,83,109)(H,84,110)(H,85,103)(H,86,108)(H,87,111)(H,88,115)(H,89,118)(H,90,117)(H,91,112)(H,92,113)(H,93,116)(H,94,114)(H,104,105)(H,106,107)(H,121,122)(H4,80,81,82)
InChIKey
AFOPDNVNYNNKRQ-UHFFFAOYSA-N
Canonic Smiles
NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CC(=O)N)CCC(=O)O)CC(=O)O)CCC(=O)N)CCCNC(=N)N)CCC(=O)N)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CO)CC(C)C)CCC(=O)N
Isomeric Smiles
CC(C)CC(NC(=O)C(CO)NC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7743406
H Acceptors
31
H Donor
26
LogD (pH = 5.5)
-19.68992
LogD (pH = 7.4)
-19.838314
Log P
-19.689697
Molar Refractivity
428.6216
Polarizability
163.83821
Polar Surface Area
828.48
Rotatable Bonds
56
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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