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Also known as: Flavocoxid, Flexilerx, Baicalin / catechin, Catechin / baicalin, Baicalin mixture with catechin, Unii-kdq7f67cvt

Molecular Formula

C₃₆H₃₂O₁₇

Molecular Weight

736.6 g/mol

InChI Key

RUHBLVMPEWOINY-SGEIIMTNSA-N

1 2D Structure

Flavocoxid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol

2.1.2 InChI

InChI=1S/C21H18O11.C15H14O6/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29;16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-7,16-19,21,23-27H,(H,28,29);1-5,13,15-20H,6H2/t16-,17-,18+,19-,21+;13-,15+/m00/s1

2.1.3 InChI Key

RUHBLVMPEWOINY-SGEIIMTNSA-N

2.1.4 Canonical SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O

2.1.5 Isomeric SMILES

C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Flavocoxid

2.2.2 Depositor-Supplied Synonyms

1. Flavocoxid

2. Flexilerx

3. Baicalin / Catechin

4. Catechin / Baicalin

5. Baicalin Mixture With Catechin

6. Unii-kdq7f67cvt

7. Kdq7f67cvt

8. 1206488-21-2

2.3 Create Date

2014-07-19

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₂O₁₇
Molecular Weight	736.6 g/mol
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	17
Rotatable Bond Count	5
Exact Mass	736.16394955 g/mol
Monoisotopic Mass	736.16394955 g/mol
Topological Polar Surface Area	294 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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