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128-57-4 molecular structure
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(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid

ChemBase ID: 312909
Molecular Formular: C42H38O20
Molecular Mass: 862.73912
Monoisotopic Mass: 862.19564362
SMILES and InChIs

SMILES:
[C@H]1([C@@H]2c3c(C(=O)c4c2cccc4O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)c(cc(c3)C(=O)O)O)c2c(C(=O)c3c1cccc3O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c(cc(c2)C(=O)O)O
Canonical SMILES:
OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26+,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChIKey:
IPQVTOJGNYVQEO-AIFLABODSA-N

Cite this record

CBID:312909 http://www.chembase.cn/molecule-312909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9S)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-4-hydroxy-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylic acid
IUPAC Traditional name
sennoside B
Synonyms
Sennoside B
CAS Number
128-57-4

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4018 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.226617  H Acceptors 20 
H Donor 12  LogD (pH = 5.5) -2.7424605 
LogD (pH = 7.4) -5.589044  Log P 1.1882374 
Molar Refractivity 205.4432 cm3 Polarizability 79.96686 Å3
Polar Surface Area 347.96 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

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