CAS No.128-57-4,Sennoside B Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	128-57-4
Name:	Sennoside B

Formula:	C₄₂H₃₈O₂₀
Molecular Weight:	862.752
Synonyms:	NSC 112930;UNII-F887D1637W;(9R,9'S)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid;(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-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid;
EINECS:	204-895-0
Density:	1.743 g/cm³
Melting Point:	209～212℃
Boiling Point:	1144.8 °C at 760 mmHg
Flash Point:	348.6 °C
Solubility:	Soluble in sodium bicarbonate solution, insoluble in water, benzene, ether and chloroform
Appearance:	light yellow crystal
Risk Codes:	22
Safety:	22-45
PSA:	347.96000
LogP:	-1.09560

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Specification

The Sennoside B with CAS registry number of 128-57-4 is also known as (9R,9'S)-5,5'-Bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid. The IUPAC name is (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-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid. It belongs to product categories of Anthraquinones, Hydroquinones and Quinones; The Group of Sennosides. Its EINECS registry number is 204-895-0. In addition, the formula is C₄₂H₃₈O₂₀ and the molecular weight is 862.74. This chemical is a light yellow crystal and should be sealed in a dry place away from light.

Physical properties about Sennoside B are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.74; (4)ACD/LogD (pH 7.4): -2.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 20; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 19; (12)Index of Refraction: 1.762; (13)Molar Refractivity: 204.15 cm³; (14)Molar Volume: 494.8 cm³; (15)Surface Tension: 107.1 dyne/cm; (16)Density: 1.743 g/cm³; (17)Flash Point: 348.6 °C; (18)Enthalpy of Vaporization: 176.89 kJ/mol; (19)Boiling Point: 1144.8 °C at 760 mmHg.

When you are using this chemical, please be cautious about it. As a chemical, it is harmful if swallowed. During using it, do not breathe dust. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C
(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
2. Isomeric SMILES: C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
3. 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
4. InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N