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158500-59-5 molecular structure
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methyl 3-(7-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate

ChemBase ID: 305576
Molecular Formular: C19H24O10
Molecular Mass: 412.38786
Monoisotopic Mass: 412.13694697
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1)cco2)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)CCC(=O)OC
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2c(CCC(=O)OC)cc3c(c2OC)occ3)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C19H24O10/c1-25-12(21)4-3-9-7-10-5-6-27-16(10)18(26-2)17(9)29-19-15(24)14(23)13(22)11(8-20)28-19/h5-7,11,13-15,19-20,22-24H,3-4,8H2,1-2H3/t11-,13-,14+,15-,19+/m1/s1
InChIKey:
AARIHENRSOEJOC-DGQOTAAJSA-N

Cite this record

CBID:305576 http://www.chembase.cn/molecule-305576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(7-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate
IUPAC Traditional name
methyl 3-(7-methoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-5-yl)propanoate
Synonyms
Cnidioside B methyl ester
CAS Number
158500-59-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02123
Data Source Data ID Price
BioBioPha
BBP02123 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.2  H Acceptors
H Donor LogD (pH = 5.5) -0.36872455 
LogD (pH = 7.4) -0.36873132  Log P -0.36872447 
Molar Refractivity 96.1653 cm3 Polarizability 39.68998 Å3
Polar Surface Area 148.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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