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| CAS No.: | 34540-22-2 |
|---|---|
| Name: | Madecassoside |
| Molecular Structure: | |
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| Formula: | C48H78O20 |
| Molecular Weight: | 975.12 |
| Synonyms: | Asiaticoside A;Redermic;O-6-Deoxy-alpha-L-mannopyranosyl-(1.4)-O-beta-D-glucopyranosyl-(1.6)-beta-D-glucopyranosyl (2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate;Urs-12-en-28-oic acid,2,3,6,23-tetrahydroxy-, O-6-deoxy-a-L-mannopyranosyl-(1?4)-O-b-D-glucopyranosyl-(1?6)-b-D-glucopyranosyl ester, (2a,3b,4a,6b)-; |
| EINECS: | 252-076-1 |
| Density: | 1.473 g/cm3 |
| Melting Point: | 220-223 °C |
| Boiling Point: | 1043.554 °C at 760 mmHg |
| Flash Point: | 295.795 °C |
| Appearance: | Powder |
| Safety: | 24/25 |
| PSA: | 335.44000 |
| LogP: | -2.06200 |
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Specification
The Madecassoside, with the CAS registry number 34540-22-2, is also known as O-6-Deoxy-alpha-L-mannopyranosyl-(1.4)-O-beta-D-glucopyranosyl-(1.6)-beta-D-glucopyranosyl (2alpha,3beta,4alpha,6beta)-2,3,6,23-tetrahydroxyurs-12-en-28-oate. It belongs to the product categories of Saponins; The group of Asiaticoside. Its EINECS number is 252-076-1. This chemical's molecular formula is C48H78O20 and molecular weight is 975.12. What's more, its systematic name is 6-Deoxy-α-L-mannopyranosyl-(1->4)-β-D-glucopyranosyl-(1->6)-1-O-[(2α,3β,6β,14β)-2,3,6,23-tetrahydroxy-28-oxours-12-en-28-yl]-β-D-glucopyranose. This chemical can stimulate collagen secretion.
Physical properties of Madecassoside are: (1)ACD/LogP: 1.881; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.84; (6)ACD/BCF (pH 7.4): 15.84; (7)ACD/KOC (pH 5.5): 251.21; (8)ACD/KOC (pH 7.4): 251.21; (9)#H bond acceptors: 20; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 335.44 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 237.712 cm3; (15)Molar Volume: 661.876 cm3; (16)Polarizability: 94.236×10-24cm3; (17)Surface Tension: 80.75 dyne/cm; (18)Density: 1.473 g/cm3; (19)Flash Point: 295.795 °C; (20)Enthalpy of Vaporization: 172.815 kJ/mol; (21)Boiling Point: 1043.554 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.OC(=O)\C2=C\N(CC)c1cc(c(F)cc1C2=O)N3CCNCC3
(2)Std. InChI: InChI=1S/C16H18FN3O3.ClH/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20;/h7-9,18H,2-6H2,1H3,(H,22,23);1H
(3)Std. InChIKey: JJWDELPVPRCLQN-UHFFFAOYSA-N