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61186-24-1 molecular structure
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(2S,3R,4S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

ChemBase ID: 305359
Molecular Formular: C25H30O13
Molecular Mass: 538.4979
Monoisotopic Mass: 538.16864102
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H](OC=C1C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C=C)CCOC(=O)/C=C/c1ccc(c(c1)O)O
Canonical SMILES:
C=C[C@H]1[C@@H](OC=C([C@H]1CCOC(=O)/C=C/c1ccc(c(c1)O)O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C25H30O13/c1-2-13-14(7-8-35-19(29)6-4-12-3-5-16(27)17(28)9-12)15(23(33)34)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h2-6,9,11,13-14,18,20-22,24-28,30-32H,1,7-8,10H2,(H,33,34)/b6-4+/t13-,14+,18-,20-,21+,22-,24+,25+/m1/s1
InChIKey:
ZPEFYJBGAZLAKK-IBKSRVHKSA-N

Cite this record

CBID:305359 http://www.chembase.cn/molecule-305359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid
IUPAC Traditional name
(4S,5R,6S)-4-(2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}ethyl)-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid
Synonyms
Grandifloroside
CAS Number
61186-24-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01828
Data Source Data ID Price
BioBioPha
BBP01828 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2757497  H Acceptors 12 
H Donor LogD (pH = 5.5) -0.8475939 
LogD (pH = 7.4) -2.5874085  Log P 0.39976087 
Molar Refractivity 128.4697 cm3 Polarizability 50.551422 Å3
Polar Surface Area 212.67 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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