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| CAS No.: | 134418-28-3 |
|---|---|
| Name: | Dehydroandrographolide |
| Molecular Structure: | |
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| Formula: | C20H28O4 |
| Molecular Weight: | 332.43 |
| Synonyms: | (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-2(3H)-furanone;2(3H)-Furanone, 3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-, [1R-[1α,2α,4aα,5β(E),8aβ]]-; |
| Density: | 1.174g/cm3 |
| Boiling Point: | 519.621oC at 760 mmHg |
| Flash Point: | 182.403oC |
| Safety: | 24/25 |
| PSA: | 86.99000 |
| LogP: | 3.00110 |
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Specification
The Dehydroandrographolide, with the CAS registry number of 134418-28-3, is also known as 2(3H)-Furanone,3-[2-[decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene. This chemical's molecular formula is C20H28O4 and molecular weight is 332.43. What's more, its systematic name is (3E)-3-[2-[(1S,4aS,5R,6R,8aS)-Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]-2(3H)-furanone.
Physical properties about the Dehydroandrographolide are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 16; (6)ACD/BCF (pH 7.4): 16; (7)ACD/KOC (pH 5.5): 255; (8)ACD/KOC (pH 7.4): 255; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 66.76 Å2; (13)Index of Refraction: 1.567; (14)Molar Refractivity: 92.535 cm3; (15)Molar Volume: 283.28 cm3; (16)Surface Tension: 47.993 dyne/cm; (17)Density: 1.174 g/cm3; (18)Flash Point: 182.403 °C; (19)Enthalpy of Vaporization: 91.191 kJ/mol; (20)Boiling Point: 519.621 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES:The Dehydroandrographolide
(2) InChI:InChI=1/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16?,17-,19+,20+/m1/s1
(3) InChIKey:XMJAJFVLHDIEHF-XKZZETQMBS