Molecule

ID:128254

General Information
Structure
MolImage
Molecular Formula
C₂₈H₃₁NO₁₀
Molecular Mass
541.54644
Exact Mass
541.1947962
Charge
0
InChI
InChI=1S/C28H31NO10/c1-27(36)8-10-6-11-16(21(32)15(10)14(9-27)37-5)22(33)17-13(30)7-12-24(18(17)20(11)31)38-26-23(34)19(29(3)4)25(35)28(12,2)39-26/h6-7,14,19,23,25-26,30,32,34-36H,8-9H2,1-5H3/t14-,19-,23-,25+,26?,27+,28?/m0/s1
InChIKey
LWYJUZBXGAFFLP-FEMZJCMLSA-N
Canonic Smiles
CO[C@H]1C[C@](C)(O)Cc2c1c(O)c1c(c2)C(=O)c2c(C1=O)c(O)cc1c2OC2OC1(C)[C@@H]([C@H]([C@@H]2O)N(C)C)O
Isomeric Smiles
C[C@@]1(C[C@@H](c2c(C1)cc1c(c2O)C(=O)c2c(cc3c(c2C1=O)OC1[C@H]([C@@H]([C@H](C3(O1)C)O)N(C)C)O)O)OC)O
Calculated Properties
JChem
Acid pKa
8.898175
H Acceptors
11
H Donor
5
LogD (pH = 5.5)
0.864079
LogD (pH = 7.4)
2.0509417
Log P
2.1562283
Molar Refractivity
137.8784
Polarizability
53.59715
Polar Surface Area
166.22
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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