Molecule

ID:103606

General Information
Structure
MolImage
Molecular Formula
C₆₅H₉₈N₁₆O₁₉
Molecular Mass
1407.56942
Exact Mass
1406.719415
Charge
0
InChI
InChI=1S/C65H98N16O19/c1-34(2)30-41(53(88)71-39(22-23-50(84)85)60(95)78-26-8-13-44(78)54(89)72-40(64(99)100)12-6-24-69-65(67)68)73-55(90)45-14-9-28-80(45)62(97)43(32-51(86)87)75-56(91)46-15-10-27-79(46)61(96)42(31-37-18-20-38(82)21-19-37)74-57(92)47-16-11-29-81(47)63(98)52(35(3)4)76-58(93)48-17-7-25-77(48)59(94)36(5)70-49(83)33-66/h18-21,34-36,39-48,52,82H,6-17,22-33,66H2,1-5H3,(H,70,83)(H,71,88)(H,72,89)(H,73,90)(H,74,92)(H,75,91)(H,76,93)(H,84,85)(H,86,87)(H,99,100)(H4,67,68,69)
InChIKey
XEVUUFOXAJNOGZ-UHFFFAOYSA-N
Canonic Smiles
NCC(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)O)CC(C)C)CC(=O)O)Cc1ccc(cc1)O)C(C)C)C
Isomeric Smiles
CC(C)CC(NC(=O)C1CCCN1C(=O)C(CC(=O)O)NC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C1CCCN1C(=O)C(C)NC(=O)CN)C(C)C)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0656378
H Acceptors
23
H Donor
15
LogD (pH = 5.5)
-10.016371
LogD (pH = 7.4)
-11.808348
Log P
-8.877141
Molar Refractivity
361.5384
Polarizability
137.08482
Polar Surface Area
525.3
Rotatable Bonds
34
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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