Molecule

ID:3752

General Information
Structure
Molecular Formula
C₂₈H₃₃NO₈
Molecular Mass
511.56352
Exact Mass
511.22061702
Charge
0
InChI
InChI=1S/C28H33NO8/c1-5-28(35)11-14-9-16-23(27(34)22-15(25(16)32)7-6-8-18(22)30)26(33)21(14)19(12-28)37-20-10-17(29(3)4)24(31)13(2)36-20/h6-9,13,17,19-20,24,30-31,33,35H,5,10-12H2,1-4H3/t13-,17-,19-,20+,24-,28-/m0/s1
InChIKey
BLGDWFJQIHBUJY-KZCXHDHUSA-N
Canonic Smiles
CC[C@@]1(O)C[C@H](O[C@H]2O[C@@H](C)[C@@H]([C@H](C2)N(C)C)O)c2c(C1)cc1c(c2O)C(=O)c2c(C1=O)cccc2O
Isomeric Smiles
CC[C@@]1(O)C[C@H](O[C@@H]2C[C@@H]([C@@H](O)[C@H](C)O2)N(C)C)c2c(O)c3c(cc2C1)C(=O)c1cccc(O)c1C3=O
Calculated Properties
JChem
Acid pKa
8.952649
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
1.2762433
LogD (pH = 7.4)
3.0278146
Log P
3.5372124
Molar Refractivity
135.9843
Polarizability
52.95185
Polar Surface Area
136.76
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.7
LOG S
-3.32
Solubility (Water)
2.44e-01 g/l
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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