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| CAS No.: | 140147-77-9 |
|---|---|
| Name: | 3-[(6-Deoxy-3-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one |
| Molecular Structure: | |
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| Formula: | C39H50O20 |
| Molecular Weight: | 838.814 |
| Synonyms: | Hexandraside F;4H-1-Benzopyran-4-one,3-[(6-deoxy-3-O- a-D-glucopyranosyl-R-L-mannopyranosyl)- oxy]-7-(a-D-glucopyranosyloxy)-5-hydroxy- 2-(4-methoxyphenyl)-8-(3-methyl-2- butenyl)-; |
| Density: | 1.61 g/cm3 |
| Boiling Point: | 1112.3 °C at 760 mmHg |
| Flash Point: | 337.1 °C |
| Appearance: | Light yellow crystal powder |
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Specification
The Epimedin A1 is an organic compound with the formula C39H50O20. The systematic name of this chemical is 3-[(6-deoxy-3-O-beta-D-galactopyranosyl-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4-oxo-4H-chromen-7-yl beta-D-glucopyranoside. With the CAS registry number 140147-77-9, it is also named as Hexandraside F.
Physical properties about Epimedin A1 are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.35; (4)ACD/LogD (pH 7.4): -1.71; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 13.14; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 20; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 192.44 Å2; (13)Index of Refraction: 1.689; (14)Molar Refractivity: 198.02 cm3; (15)Molar Volume: 518.3 cm3; (16)Polarizability: 78.5×10-24cm3; (17)Surface Tension: 95.6 dyne/cm; (18)Density: 1.61 g/cm3; (19)Flash Point: 337.1 °C; (20)Enthalpy of Vaporization: 171.36 kJ/mol; (21)Boiling Point: 1112.3 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4C(\O[C@@H]2O[C@H]([C@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H]2O)C)=C(/Oc5c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c45)C\C=C(/C)C)c6ccc(OC)cc6
(2)InChI: InChI=1/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26-,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1
(3)InChIKey: NLVBYGTTYRFJKH-KYKGZLSFBL
(4)Std. InChI: InChI=1S/C39H50O20/c1-14(2)5-10-18-20(54-37-30(49)28(47)25(44)21(12-40)55-37)11-19(42)23-27(46)36(33(57-34(18)23)16-6-8-17(52-4)9-7-16)59-39-32(51)35(24(43)15(3)53-39)58-38-31(50)29(48)26(45)22(13-41)56-38/h5-9,11,15,21-22,24-26,28-32,35,37-45,47-51H,10,12-13H2,1-4H3/t15-,21+,22+,24-,25+,26-,28-,29-,30+,31+,32+,35+,37+,38-,39-/m0/s1
(5)Std. InChIKey: NLVBYGTTYRFJKH-KYKGZLSFSA-N