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474893-07-7 molecular structure
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(2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 304828
Molecular Formular: C26H44O7
Molecular Mass: 468.62336
Monoisotopic Mass: 468.30870375
SMILES and InChIs

SMILES:
[C@H]1(CC([C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)C[C@]([C@@H](CC1)C3)(O)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@H]([C@H]1O)O)O)CO
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@@H]2CC(C)(C)[C@@H]3[C@](C2)(C)[C@@H]2CC[C@H]4C[C@@]2(CC3)C[C@@]4(C)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14?,15-,16-,17-,18+,19-,20-,21-,22-,24-,25-,26+/m1/s1
InChIKey:
YCCXOTBTLJGELG-XNCBWRIFSA-N

Cite this record

CBID:304828 http://www.chembase.cn/molecule-304828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4R,5S,6R)-2-{[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-7-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
2,16-Kauranediol 2-O-β-D-allopyranoside
CAS Number
474893-07-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01129
Data Source Data ID Price
BioBioPha
BBP01129 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210575  H Acceptors
H Donor LogD (pH = 5.5) 1.4910222 
LogD (pH = 7.4) 1.4910159  Log P 1.4910226 
Molar Refractivity 121.6338 cm3 Polarizability 49.508816 Å3
Polar Surface Area 119.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

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