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905929-95-5 molecular structure
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(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate

ChemBase ID: 304601
Molecular Formular: C33H35NO7
Molecular Mass: 557.6335
Monoisotopic Mass: 557.24135247
SMILES and InChIs

SMILES:
C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1cccnc1)OC(=O)c1ccccc1)(O)C)(/C=C/C1=CC(=O)OC1)C)C)C
Canonical SMILES:
O=C1OCC(=C1)/C=C/[C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1cccnc1)C
InChI:
InChI=1S/C33H35NO7/c1-21-10-8-14-25-31(2,16-15-22-18-26(35)39-20-22)33(4,38)28(41-29(36)23-11-6-5-7-12-23)27(32(21,25)3)40-30(37)24-13-9-17-34-19-24/h5-7,9-13,15-19,25,27-28,38H,8,14,20H2,1-4H3/b16-15+/t25-,27+,28+,31-,32+,33+/m1/s1
InChIKey:
QSKVSBUCFQUTSW-IWSWVWQKSA-N

Cite this record

CBID:304601 http://www.chembase.cn/molecule-304601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl pyridine-3-carboxylate
IUPAC Traditional name
(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl pyridine-3-carboxylate
Synonyms
Scutebarbatine B
CAS Number
905929-95-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00826
Data Source Data ID Price
BioBioPha
BBP00826 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.596094  H Acceptors
H Donor LogD (pH = 5.5) 5.2129416 
LogD (pH = 7.4) 5.004862  Log P 5.218537 
Molar Refractivity 154.054 cm3 Polarizability 59.500385 Å3
Polar Surface Area 112.02 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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