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1207181-57-4 molecular structure
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(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl benzoate

ChemBase ID: 304666
Molecular Formular: C36H40O10
Molecular Mass: 632.6968
Monoisotopic Mass: 632.26214748
SMILES and InChIs

SMILES:
C1C=C([C@]2([C@H](C1)[C@]([C@]([C@H]([C@@H]2OC(=O)c1ccccc1)OC(=O)c1ccccc1)(O)C)([C@@H](OC(=O)C)CC1=C(C(=O)OC1)O)C)C)C
Canonical SMILES:
CC(=O)O[C@H]([C@]1(C)[C@H]2CCC=C([C@]2(C)[C@H]([C@@H]([C@]1(C)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C)CC1=C(O)C(=O)OC1
InChI:
InChI=1S/C36H40O10/c1-21-13-12-18-26-34(21,3)29(45-31(39)23-14-8-6-9-15-23)30(46-32(40)24-16-10-7-11-17-24)36(5,42)35(26,4)27(44-22(2)37)19-25-20-43-33(41)28(25)38/h6-11,13-17,26-27,29-30,38,42H,12,18-20H2,1-5H3/t26-,27-,29-,30-,34-,35-,36-/m0/s1
InChIKey:
ZXHAGJNJHZQWGU-OZWIMJHESA-N

Cite this record

CBID:304666 http://www.chembase.cn/molecule-304666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-yl benzoate
IUPAC Traditional name
(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-(acetyloxy)-2-(4-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-2-(benzoyloxy)-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl benzoate
Synonyms
Scutebata A
CAS Number
1207181-57-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00909
Data Source Data ID Price
BioBioPha
BBP00909 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.089595  H Acceptors
H Donor LogD (pH = 5.5) 5.489676 
LogD (pH = 7.4) 5.481004  Log P 5.4897876 
Molar Refractivity 167.7287 cm3 Polarizability 65.74513 Å3
Polar Surface Area 145.66 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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