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52730-37-7

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Basic Information
CAS No.: 52730-37-7
Name: (R*,R*)-5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo[9,9'-bianthracene]-2,2'-dicarboxylic acid, calcium salt
Molecular Structure:
Molecular Structure of 52730-37-7 ((R*,R*)-5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo[9,9'-bianthracene]-2,2'-dicarboxylic acid, calcium salt)
Formula: C42H36CaO20
Molecular Weight: 900.81
Synonyms: (R*,S*)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid, calcium salt;(R*,S*)-5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo-(9,9-bianthracene)-2,2-dicarboxylic acid calcium salt;Sennoside B calcium salt;5,5-Bis(beta-D-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo-(9,9-bianthracen)-2,2-dicarbonsaeure calciumsalz (Aglucon meso-form);Sennosid B calciumsalz;calcium 9-[(9S)-2-carboxylato-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylate;
EINECS: 258-141-0
Boiling Point: 1144.8 °C at 760 mmHg
Flash Point: 348.6 °C
PSA: 353.62000
LogP: -3.76500
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Specification

The IUPAC name of Sennoside B calcium salt is Calcium 9-[(9S)-2-carboxylato-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-carboxylate. With the CAS registry number 52730-37-7, it is also named as Sennosid B calciumsalz. In addition, its molecular formula is C42H36CaO20 and its molecular weight is 900.81. 

The other characteristics of Sennoside B calcium salt can be summarized as: (1)EINECS: 258-141-0; (2)ACD/LogP: 1.88; (3)# of Rule of 5 Violations: 3; (4)ACD/LogD (pH 5.5): -1.74; (5)ACD/LogD (pH 7.4): -2.42; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1; (9)ACD/KOC (pH 7.4): 1; (10)H bond acceptors: 20; (11)H bond donors: 12; (12)Freely Rotating Bonds: 19; (13)Rotatable Bond Count: 7; (14)Tautomer Count: 640; (15)Exact Mass:900.142585; (16)MonoIsotopic Mass: 900.142585; (17)Polar Surface Area: 237.96 Å2; (18)Flash Point: 348.6 °C; (19)Enthalpy of Vaporization: 176.89 kJ/mol; (20)Boiling Point: 1144.8 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:[Ca+2].[O-]C(=O)c3cc(O)c4C(=O)c2c(cccc2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](c4c3)C8c6c(c(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)ccc6)C(=O)c7c8cc(C([O-])=O)cc7O
(2)InChI:InChI=1/C42H38O20.Ca/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);/q;+2/p-2/t23-,24-,25+,26,31-,32-,35+,36+,37-,38-,41-,42-;/m1./s1