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| CAS No.: | 8013-11-4 |
|---|---|
| Name: | Cassia |
| Molecular Structure: | |
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| Formula: | C42H38O20 |
| Molecular Weight: | 862.7391 |
| Synonyms: | Senna(Cassia);Senna (Cassia);Sciacassia; |
| Density: | 1.743g/cm3 |
| Melting Point: | decomposes at around 200 C |
| Boiling Point: | 1144.8 °C at 760 mmHg |
| Flash Point: | 348.6 °C |
| Solubility: | insoluble in water |
| Appearance: | yellow, tan or brown powder |
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Specification
The Cassia, with the CAS registry number of 8013-11-4, is also known as Senna (powdered). This chemical's molecular formula is C42H38O20 and molecular weight is 862.7391. What's more, its IUPAC name is (9R)-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. Besides, Cassia is incompatible with mineral acids, carbonates, lime water, salts of heavy metals. This chemical's classification codes are Cathartics; Drug / Therapeutic Agent; Gastrointestinal Agents; Mutation Data; Natural Product.
Physical properties about Cassia 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: 215.96 Å2; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 204.15 cm3; (15)Molar Volume: 494.8 cm3; (16)Surface Tension: 107.1 dyne/cm; (17)Density: 1.743 g/cm3; (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.
You can still convert the following datas into 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@H](c4c3)[C@@H]8c6c(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/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
(3) InChIKey: IPQVTOJGNYVQEO-KGFNBKMBBW