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62043-53-2 molecular structure
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(2S)-4-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one

ChemBase ID: 305630
Molecular Formular: C21H30O9
Molecular Mass: 426.4575
Monoisotopic Mass: 426.18898254
SMILES and InChIs

SMILES:
c1(c(c(c2c(c1C)C(=O)[C@@](C2)(CO)C)O)C)CCO[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](OCCc2c(C)c(O)c3c(c2C)C(=O)[C@](C3)(C)CO)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C21H30O9/c1-9-11(4-5-29-20-18(27)17(26)16(25)13(7-22)30-20)10(2)15(24)12-6-21(3,8-23)19(28)14(9)12/h13,16-18,20,22-27H,4-8H2,1-3H3/t13-,16-,17+,18-,20-,21+/m1/s1
InChIKey:
CHKURBWNBQWBGM-VXYBAJBHSA-N

Cite this record

CBID:305630 http://www.chembase.cn/molecule-305630.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
(2S)-4-hydroxy-2-(hydroxymethyl)-2,5,7-trimethyl-6-(2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)-3H-inden-1-one
Synonyms
Onitisin 2'-O-glucoside
CAS Number
62043-53-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP02190
Data Source Data ID Price
BioBioPha
BBP02190 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.584789  H Acceptors
H Donor LogD (pH = 5.5) 0.12850316 
LogD (pH = 7.4) 0.12572618  Log P 0.12853868 
Molar Refractivity 106.6234 cm3 Polarizability 41.56953 Å3
Polar Surface Area 156.91 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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