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114613-59-1 molecular structure
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4-[(1S,2S,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

ChemBase ID: 305068
Molecular Formular: C36H56O13
Molecular Mass: 696.82204
Monoisotopic Mass: 696.37209185
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@@]2([C@](CC1)([C@@H](CC2)C1=CC(=O)OC1)C)O)C)O[C@@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)C
Canonical SMILES:
CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@H]3C2=CC(=O)OC2)C)C)O[C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI:
InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19+,20-,21-,22-,23+,24+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
InChIKey:
LBCSKUSUYQVKDB-BYDWWESKSA-N

Cite this record

CBID:305068 http://www.chembase.cn/molecule-305068.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(1S,2S,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one
IUPAC Traditional name
4-[(1S,2S,5S,7R,10R,11S,14S,15R)-11-hydroxy-5-{[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-5H-furan-2-one
Synonyms
17α-Digitoxigenin glucosylthevetoside
17α-Thevebioside
CAS Number
114613-59-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01453
Data Source Data ID Price
BioBioPha
BBP01453 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.182629  H Acceptors 12 
H Donor LogD (pH = 5.5) 1.2068014 
LogD (pH = 7.4) 0.7933588  Log P 1.2157198 
Molar Refractivity 171.6747 cm3 Polarizability 69.84269 Å3
Polar Surface Area 193.83 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

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PATENTS

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