Molecule

ID:131986

General Information
Structure
MolImage
Molecular Formula
C₅₃H₉₁N₁₉O₁₁
Molecular Mass
1170.41034
Exact Mass
1169.71454483
Charge
0
InChI
InChI=1S/C53H91N19O11/c1-29(2)39(54)48(80)71-27-11-19-37(71)47(79)70-26-10-18-36(70)45(77)69-25-9-17-35(69)44(76)67-40(30(3)4)49(81)72-28-12-20-38(72)46(78)68-24-8-16-34(68)43(75)65-32(14-6-22-62-52(57)58)41(73)64-31(13-5-21-61-51(55)56)42(74)66-33(50(82)83)15-7-23-63-53(59)60/h29-40H,5-28,54H2,1-4H3,(H,64,73)(H,65,75)(H,66,74)(H,67,76)(H,82,83)(H4,55,56,61)(H4,57,58,62)(H4,59,60,63)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
KDEHBKGSNFLJSF-QMAXXTOWSA-N
Canonic Smiles
NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N
Isomeric Smiles
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.4674532
H Acceptors
21
H Donor
15
LogD (pH = 5.5)
-14.018364
LogD (pH = 7.4)
-12.332818
Log P
-7.041655
Molar Refractivity
332.888
Polarizability
116.96738
Polar Surface Area
466.97
Rotatable Bonds
28
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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