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104901-05-5 molecular structure
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methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate

ChemBase ID: 306378
Molecular Formular: C27H36O12
Molecular Mass: 552.56754
Monoisotopic Mass: 552.22067659
SMILES and InChIs

SMILES:
[C@@H]1(C=C([C@]2([C@@H](C1)[C@]1([C@H](C[C@@H]2O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O[C@@H](C1)c1cocc1)C)C)C(=O)OC)O
Canonical SMILES:
OC[C@H]1O[C@@H](O[C@H]2C[C@@H]3C(=O)O[C@@H](C[C@]3([C@H]3[C@]2(C)C(=C[C@@H](C3)O)C(=O)OC)C)c2cocc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C27H36O12/c1-26-9-16(12-4-5-36-11-12)37-24(34)14(26)8-19(39-25-22(32)21(31)20(30)17(10-28)38-25)27(2)15(23(33)35-3)6-13(29)7-18(26)27/h4-6,11,13-14,16-22,25,28-32H,7-10H2,1-3H3/t13-,14+,16-,17+,18-,19-,20+,21-,22+,25-,26+,27-/m0/s1
InChIKey:
XUOAZZCHOKUHCF-GEKJPJKESA-N

Cite this record

CBID:306378 http://www.chembase.cn/molecule-306378.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4H,4aH,5H,6H,6aH,9H,10H,10aH,10bH-naphtho[2,1-c]pyran-7-carboxylate
IUPAC Traditional name
methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-9-hydroxy-6a,10b-dimethyl-4-oxo-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,4aH,5H,6H,9H,10H,10aH-naphtho[2,1-c]pyran-7-carboxylate
Synonyms
Borapetoside B
CAS Number
104901-05-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP03211
Data Source Data ID Price
BioBioPha
BBP03211 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.209431  H Acceptors
H Donor LogD (pH = 5.5) -0.40653193 
LogD (pH = 7.4) -0.40653858  Log P -0.40653184 
Molar Refractivity 131.0046 cm3 Polarizability 52.686363 Å3
Polar Surface Area 185.35 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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