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37271-17-3 molecular structure
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(9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-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: 157622
Molecular Formular: C42H40O19
Molecular Mass: 848.7556
Monoisotopic Mass: 848.21637906
SMILES and InChIs

SMILES:
c1cc2c(c(c1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C(=O)c1c(cc(cc1O)CO)[C@@H]2[C@H]1c2cccc(c2C(=O)c2c1cc(cc2O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Canonical SMILES:
OCc1cc(O)c2c(c1)[C@H]([C@H]1c3cccc(c3C(=O)c3c1cc(cc3O)C(=O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(ccc1)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C42H40O19/c43-11-14-7-18-26(16-3-1-5-22(30(16)34(50)28(18)20(46)8-14)58-41-38(54)36(52)32(48)24(12-44)60-41)27-17-4-2-6-23(59-42-39(55)37(53)33(49)25(13-45)61-42)31(17)35(51)29-19(27)9-15(40(56)57)10-21(29)47/h1-10,24-27,32-33,36-39,41-49,52-55H,11-13H2,(H,56,57)/t24-,25-,26-,27+,32-,33-,36+,37+,38-,39-,41-,42-/m1/s1
InChIKey:
ZFWOUNNKSHIAFK-VMRRTVKCSA-N

Cite this record

CBID:157622 http://www.chembase.cn/molecule-157622.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-9-yl]-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
(9S)-4-hydroxy-9-[(9R)-4-hydroxy-2-(hydroxymethyl)-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracen-9-yl]-10-oxo-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9H-anthracene-2-carboxylic acid
Synonyms
Sennoside D
CAS Number
37271-17-3
PubChem SID
162251759
PubChem CID
71312556

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16383 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.527665  H Acceptors 19 
H Donor 12  LogD (pH = 5.5) -1.2018083 
LogD (pH = 7.4) -2.6077397  Log P 0.76330477 
Molar Refractivity 205.0029 cm3 Polarizability 80.00864 Å3
Polar Surface Area 330.89 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C42H40O19 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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