CAS No.12768-44-4,3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one sulfate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	12768-44-4
Name:	3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one sulfate

Formula:	C₂₇H₃₀O₁₆^.H₂SO₄
Molecular Weight:	708.60
Synonyms:	4H-1-Benzopyran-4-one,3-[[6-O-(6-deoxy- R-L-mannopyranosyl)-a-D-glucopyranosyl]- oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-,hydrogen sulfate,sodium salt;2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(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-chromen-4-one; sulfuric acid;Birutin forte;
EINECS:	235-805-8
Melting Point:	195oC (dec.)(lit.)
Boiling Point:	983.1oC at 760 mmHg
Flash Point:	325.4oC
Appearance:	Yellow or Light Yellow-green Fine Powder
Hazard Symbols:	Xn
PSA:	82.98000
LogP:	6.96590

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Specification

The CAS register number of Rutin sulfate is 12768-44-4. It also can be called as 3-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one sulfate and the IUPAC name about this chemical is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(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]oxychromen-4-one; sulfuric acid. The molecular formula about this chemical is C₂₇H₃₀O₁₆^.H₂SO₄and the molecular weight is 708.60. This chemical is a flavonol glycoside found in many plants, including Buckwheat; Tobacco; Forsythia; Hydrangea; Viola, etc. It has been used therapeutically to decrease capillary fragility.

Physical properties about Rutin sulfate are: (1)H-Bond Donor: 12; (2)H-Bond Acceptor: 20; (3)Rotatable Bond Count: 6; (4)Tautomer Count: 162; (5)Exact Mass: 708.120764; (6)MonoIsotopic Mass 708:.120764; (7)Topological Polar Surface Area: 349; (8)Heavy Atom Count: 48; (9)Complexity: 1110; (10)Defined Atom StereoCenter Count: 10; (11)Covalently-Bonded Unit Count: 2.

You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].Oc1ccc(cc1O)C=5Oc2cc(O)cc(O)c2C(=O)C=5O[C@@H]4O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]4OS(O)(=O)=O
(2)InChI: InChI=1/C27H30O19S.Na/c1-8-17(32)20(35)22(37)26(42-8)41-7-15-18(33)21(36)25(46-47(38,39)40)27(44-15)45-24-19(34)16-13(31)5-10(28)6-14(16)43-23(24)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-22,25-33,35-37H,7H2,1H3,(H,38,39,40);/q;+1/t8-,15+,17-,18+,20+,21-,22+,25+,26+,27-;/m0./s1
(3)InChIKey: VGZZWROVTVHQHQ-OICIEYKRBO
(4)Std. InChI: InChI=1S/C27H30O19S.Na/c1-8-17(32)20(35)22(37)26(42-8)41-7-15-18(33)21(36)25(46-47(38,39)40)27(44-15)45-24-19(34)16-13(31)5-10(28)6-14(16)43-23(24)9-2-3-11(29)12(30)4-9;/h2-6,8,15,17-18,20-22,25-33,35-37H,7H2,1H3,(H,38,39,40);/q;+1/t8-,15+,17-,18+,20+,21-,22+,25+,26+,27-;/m0./s1
(5)Std. InChIKey: VGZZWROVTVHQHQ-OICIEYKRSA-N