Molecule

ID:126660

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₉NO₉
Molecular Mass
475.48836
Exact Mass
475.18423151
Charge
0
InChI
InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1
InChIKey
CRWVOYRJXPDBPM-HSCJLHHPSA-N
Canonic Smiles
COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C
Isomeric Smiles
O=C(O)[C@H]1O[C@@H](O[C@H]2C=C[C@@H]3[C@@]45c6c(ccc(OC)c6O[C@@H]24)C[C@H]3N(C)CC5)[C@H](O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
2.8711138
H Acceptors
10
H Donor
4
LogD (pH = 5.5)
-2.8392801
LogD (pH = 7.4)
-2.8442082
Log P
-2.838862
Molar Refractivity
116.8854
Polarizability
46.238598
Polar Surface Area
138.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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