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| CAS No.: | 37271-16-2 |
|---|---|
| Name: | Sennoside C |
| Molecular Structure: | |
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| Formula: | C42H40O19 |
| Molecular Weight: | 848.76 |
| Synonyms: | SennosideC (7CI);[9,9'-Bianthracene]-2-carboxylic acid, 5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-,(R*,R*)-;5,5'-bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2-carboxylic acid; |
| Density: | 1.71 g/cm3 |
| Boiling Point: | 1130.3 °C at 760 mmHg |
| Flash Point: | 344.4 °C |
| PSA: | 330.89000 |
| LogP: | -1.30150 |
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Specification
The Sennoside C, with the CAS registry number 37271-16-2, has the systematic name of 5,5'-bis(β-D-glucopyranosyloxy)-4,4'-dihydroxy-2'-(hydroxymethyl)-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2-carboxylic acid. It belongs to the product category of Sennosides group. And the molecular formula of the chemical is C42H40O19.
The characteristics of Sennoside C are as followings: (1)ACD/LogP: 0.68; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.2; (4)ACD/LogD (pH 7.4): -2.76; (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: 19; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 198.89 Å2; (13)Index of Refraction: 1.757; (14)Molar Refractivity: 203.67 cm3; (15)Molar Volume: 496.1 cm3; (16)Polarizability: 80.74×10-24cm3; (17)Surface Tension: 104.7 dyne/cm; (18)Density: 1.71 g/cm3; (19)Flash Point: 344.4 °C; (20)Enthalpy of Vaporization: 174.42 kJ/mol; (21)Boiling Point: 1130.3 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: 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(cc7O)CO
(2)InChI: InChI=1/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
(3)InChIKey: ZFWOUNNKSHIAFK-JZOSXXJUBP