Molecule

ID:133111

General Information
Structure
MolImage
Molecular Formula
C₄₃H₅₈N₂O₁₇
Molecular Mass
874.92382
Exact Mass
874.37354841
Charge
0
InChI
InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36-,37+;/m0./s1
InChIKey
INBLZNJHDLEWPS-DDIMIZGISA-N
Canonic Smiles
OC(=O)CC(C(=O)O)(CC(=O)O)O.CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@](O)([C@H]([C@@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@H]2[C@@H]([C@@](C13)([C@]1(C[C@@H]([C@H]2C[C@@H]4[C@@H]1[C@H]2OC)OC)O)O)OC)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Calculated Properties
JChem
Acid pKa
12.219123
H Acceptors
10
H Donor
2
LogD (pH = 5.5)
-2.8995128
LogD (pH = 7.4)
-1.7330413
Log P
0.5181931
Molar Refractivity
175.6092
Polarizability
69.96433
Polar Surface Area
144.3
Rotatable Bonds
15
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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