CAS No.11013-97-1,Methyl hesperidin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	11013-97-1
Name:	Methyl hesperidin

Formula:	C₂₉H₃₆O₁₅
Molecular Weight:	624.65
Synonyms:	Methylhesperidin;(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one;4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-;(2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chroman-4-one;METHYLHESPERIDIN;4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6-DEOXY-α-l-MANNOPYRANOSYL)-β-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, MONOMETHYL ETHER;Methylhesperidine;
EINECS:	248-865-5
Density:	1.58 g/cm³
Boiling Point:	900.4 °C at 760 mmHg
Flash Point:	293 °C
Appearance:	Yellow to Light yellow crystalline pwoder
PSA:	223.29000
LogP:	-0.85360

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Specification

The IUPAC name of Methylhesperidin is (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one. With the CAS registry number 11013-97-1, it is also named as 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-. The product's categories are Plant Extract; Biochemistry; Flavonoids; Natural Plant Extract. It is used to increase the resistance of capillaries, which makes the capillary permeability normalization. When heated to decomposition it emits acrid smoke and irritating fumes. Additioanally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.09; (5)ACD/BCF (pH 5.5): 49.45; (6)ACD/BCF (pH 7.4): 17.8; (7)ACD/KOC (pH 5.5): 564.22; (8)ACD/KOC (pH 7.4): 203.11; (9)#H bond acceptors: 15; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 15; (12)Index of Refraction: 1.667; (13)Molar Refractivity: 146.83 cm³; (14)Molar Volume: 394 cm³; (15)Polarizability: 58.2×10^-24 cm³; (16)Surface Tension: 87.5 dyne/cm; (17)Enthalpy of Vaporization: 137.12 kJ/mol; (18)Vapour Pressure: 6.8E-35 mmHg at 25°C; (19)Rotatable Bond Count: 8; (20)Tautomer Count: 9; (21)Exact Mass: 624.20542; (22)MonoIsotopic Mass: 624.20542; (23)Topological Polar Surface Area: 223; (24)Heavy Atom Count: 44; (25)Complexity: 956; (26)Defined Atom StereoCenter Count: 11.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C4c5c(O)cc(O[C@@H]2O[C@H](CO[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](O)[C@H]2O)cc5O[C@H](c3ccc(OC)c(OC)c3)C4
2. InChI:InChI=1/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	750mg/kg (750mg/kg)		Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. Vol. 53, Pg. 237S, 1957.