Molecule

ID:103984

General Information
Structure
MolImage
Molecular Formula
C₂₅H₃₅NO₉
Molecular Mass
493.5467
Exact Mass
493.23118171
Charge
0
InChI
InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
InChIKey
JJSYXNQGLHBRRK-SFEDZAPPSA-N
Canonic Smiles
C[C@H]1CC[C@]2([C@@]3([C@@H]1O)O[C@@]1([C@]4([C@@]3(O)[C@@]([C@@]2(C)C1)(O)[C@@H]([C@]4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
Isomeric Smiles
CC(C)[C@]1([C@H]([C@]2([C@@]3(C)C[C@]4([C@@]1(C)[C@@]2([C@]1([C@@H]([C@@H](C)CC[C@]31O)O)O4)O)O)O)OC(=O)c1ccc[nH]1)O
Calculated Properties
JChem
Acid pKa
11.223244
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
0.10185129
LogD (pH = 7.4)
0.10178702
Log P
0.101852104
Molar Refractivity
119.0629
Polarizability
48.40302
Polar Surface Area
172.7
Rotatable Bonds
4
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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