Molecule

ID:130690

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₇NO₉
Molecular Mass
461.46178
Exact Mass
461.16858145
Charge
0
InChI
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10?,11-,12+,15+,16+,17-,19+,20+,22-,23+/m1/s1
InChIKey
WAEXKFONHRHFBZ-RURUVCMVSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)C4C=C[C@@H]1O)C
Isomeric Smiles
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=CC3[C@@H]1C5)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Calculated Properties
JChem
Acid pKa
2.673982
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-3.4821389
LogD (pH = 7.4)
-3.4876406
Log P
-3.4819388
Molar Refractivity
112.1342
Polarizability
44.3441
Polar Surface Area
149.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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