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122413-01-8 | Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, methyl ester, (1S,4aS,5S,7aS)-
CAS No: 122413-01-8 Catalog No: AG00177B MDL No:MFCD18072208
Product Description
Catalog Number:
AG00177B
Chemical Name:
Cyclopenta[c]pyran-4-carboxylic acid, 1-(β-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-7-[[[(methylthio)carbonyl]oxy]methyl]-, methyl ester, (1S,4aS,5S,7aS)-
CAS Number:
122413-01-8
Molecular Formula:
C19H26O12S
Molecular Weight:
478.4675
MDL Number:
MFCD18072208
IUPAC Name:
methyl (1S,4aS,5S,7aS)-5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
InChI:
InChI=1S/C19H26O12S/c1-27-16(25)8-6-28-17(31-18-15(24)14(23)13(22)10(4-20)30-18)11-7(3-9(21)12(8)11)5-29-19(26)32-2/h3,6,9-15,17-18,20-24H,4-5H2,1-2H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1
InChI Key:
JNDNZIPLLDTLQK-DILZHRMZSA-N
SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2C(=C[C@@H]3O)COC(=O)SC)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
478.114g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
478.465g/mol
Monoisotopic Mass:
478.114g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
207A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.9
Literature
| Title | Journal |
|---|---|
| Antinociceptive activity of Paederosidic Acid Methyl Ester (PAME) from the n-butanol fraction of Paederia scandens in mice. | Pharmacology, biochemistry, and behavior 20090801 |
| Effects of extracts from Paederia scandens (LOUR.) MERRILL (Rubiaceae) on MSU crystal-induced rats gouty arthritis. | The American journal of Chinese medicine 20090101 |
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