Molecule

ID:105431

General Information
Structure
MolImage
Molecular Formula
C₃₇H₆₇NO₁₃
Molecular Mass
733.92678
Exact Mass
733.46124121
Charge
0
InChI
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3
InChIKey
ULGZDMOVFRHVEP-UHFFFAOYSA-N
Canonic Smiles
CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O
Isomeric Smiles
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O
Calculated Properties
JChem
Acid pKa
12.438841
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
-0.1920999
LogD (pH = 7.4)
1.5732646
Log P
2.5963888
Molar Refractivity
186.0371
Polarizability
75.76136
Polar Surface Area
193.91
Rotatable Bonds
7
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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