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64421-28-9 molecular structure
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methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate

ChemBase ID: 305353
Molecular Formular: C17H26O11
Molecular Mass: 406.38174
Monoisotopic Mass: 406.14751165
SMILES and InChIs

SMILES:
[C@H]12[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@](C[C@H]2O)(O)C
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@](C)(O)C[C@H]3O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C17H26O11/c1-17(24)3-7(19)9-6(14(23)25-2)5-26-15(10(9)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5,7-13,15-16,18-22,24H,3-4H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16+,17+/m1/s1
InChIKey:
KKSYAZCUYVRKML-IRDZEPHTSA-N

Cite this record

CBID:305353 http://www.chembase.cn/molecule-305353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-4-carboxylate
IUPAC Traditional name
methyl (1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-4-carboxylate
Synonyms
Shanzhiside methyl ester
CAS Number
64421-28-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01819
Data Source Data ID Price
BioBioPha
BBP01819 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.203672  H Acceptors 10 
H Donor LogD (pH = 5.5) -3.0420213 
LogD (pH = 7.4) -3.0420282  Log P -3.0420213 
Molar Refractivity 88.8291 cm3 Polarizability 36.572475 Å3
Polar Surface Area 175.37 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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PATENTS

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