Molecule

ID:130918

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₁NO₁₁
Molecular Mass
497.49234
Exact Mass
497.18971082
Charge
0
InChI
InChI=1S/C23H27NO9.2H2O/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24;;/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30);2*1H2/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-;;/m0../s1
InChIKey
NRBQUVXMCUQJPZ-WFLHAITMSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2N(CC3)C)ccc1O.O.O
Isomeric Smiles
CN1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](C=C[C@H]3[C@@H]1C5)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O.O.O
Calculated Properties
JChem
Acid pKa
2.874723
H Acceptors
10
H Donor
5
LogD (pH = 5.5)
-2.9851973
LogD (pH = 7.4)
-2.9913528
Log P
-2.9848087
Molar Refractivity
112.4031
Polarizability
44.34656
Polar Surface Area
149.15
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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