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| CAS No.: | 62211-03-4 |
|---|---|
| Name: | CALCIUM SENNOSIDE |
| Molecular Structure: | |
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| Formula: | C42H36CaO20 |
| Molecular Weight: | 900.8012 |
| Synonyms: | [9,9'-Bianthracene]-2,2'-dicarboxylicacid, 5,5'-bis(β-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-,calcium salt (1:1), (R*,R*)-;Pursennid;Pursennide;[9,9'-Bianthracene]-2,2'-dicarboxylicacid, 5,5'-bis(β-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-,calcium salt (1:1), (9R,9'R)-rel-; |
| EINECS: | 263-461-9 |
| Boiling Point: | 1144.8 °C at 760 mmHg |
| Flash Point: | 348.6 °C |
| PSA: | 307.50000 |
| LogP: | -0.57740 |
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Specification
The Sennoside Ca, with the CAS registry number of 62211-03-4, is also known as [9, 9'-Bianthracene]-2, 2'-dicarboxylicacid, 5, 5'-bis(β-D-glucopyranosyloxy)-9, 9', 10, 10'-tetrahydro-4, 4'-dihydroxy-10, 10'-dioxo-, calcium salt (1:1), (9R, 9'R)-rel-. Its EINECS registry number is 263-461-9. This chemical's molecular formula is C42H36CaO20 and molecular weight is 900.8012. What's more, its IUPAC name is Calcium 9-[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.
Physical properties about Sennoside Ca 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)Polar Surface Area: 237.96 Å2; (13)Flash Point: 348.6 °C; (14)Enthalpy of Vaporization: 176.89 kJ/mol; (15)Boiling Point: 1144.8 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular 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(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
(3) InChIKey: JQVYZJIFFAHQKX-BCHDNCRXBY