Molecule

ID:105432

General Information
Structure
MolImage
Molecular Formula
C₄₃H₇₅NO₁₆
Molecular Mass
862.0527
Exact Mass
861.50858533
Charge
0
InChI
InChI=1S/C43H75NO16/c1-15-29-43(11,52)36(48)24(5)33(47)22(3)20-41(9,51)38(25(6)34(26(7)39(50)57-29)59-32-21-42(10,53-14)37(49)27(8)56-32)60-40-35(28(44(12)13)19-23(4)55-40)58-31(46)18-17-30(45)54-16-2/h22-29,32,34-38,40,48-49,51-52H,15-21H2,1-14H3
InChIKey
NSYZCCDSJNWWJL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)CCC(=O)OC1C(OC(CC1N(C)C)C)OC1C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(=O)OC(CC)C(C(C(C(=O)C(CC1(C)O)C)C)O)(C)O
Isomeric Smiles
CCOC(=O)CCC(=O)OC1C(CC(C)OC1OC1C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC1(C)O)N(C)C
Calculated Properties
JChem
Acid pKa
12.66394
H Acceptors
14
H Donor
4
LogD (pH = 5.5)
1.0269583
LogD (pH = 7.4)
2.7709746
Log P
3.365079
Molar Refractivity
215.5996
Polarizability
87.788155
Polar Surface Area
226.28
Rotatable Bonds
14
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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