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27856-66-2 | 2H-Pyran-5-carboxylic acid, 3-ethenyl-3,4-dihydro-4-(2-oxoethyl)-2-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-, methyl ester, (2S,3R,4S)-
CAS No: 27856-66-2 Catalog No: AG002UXY MDL No:
Product Description
Catalog Number:
AG002UXY
Chemical Name:
2H-Pyran-5-carboxylic acid, 3-ethenyl-3,4-dihydro-4-(2-oxoethyl)-2-[(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl)oxy]-, methyl ester, (2S,3R,4S)-
CAS Number:
27856-66-2
Molecular Formula:
C25H32O14
Molecular Weight:
556.5132
IUPAC Name:
methyl 3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
InChI:
InChI=1S/C25H32O14/c1-7-16-17(8-9-26)18(23(31)32-6)10-34-24(16)39-25-22(37-15(5)30)21(36-14(4)29)20(35-13(3)28)19(38-25)11-33-12(2)27/h7,9-10,16-17,19-22,24-25H,1,8,11H2,2-6H3/t16?,17?,19-,20-,21+,22-,24?,25+/m1/s1
InChI Key:
XQVQOVDNWBXCHM-FYXMLKLGSA-N
SMILES:
O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)OC)O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
Properties
Complexity:
987
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
556.179g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
556.517g/mol
Monoisotopic Mass:
556.179g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1
Literature
| Title | Journal |
|---|---|
| Investigation of the coupling reaction of tetraacetylsecologanin with oxotryptamine and its derivative. | Journal of natural products 20010801 |
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