AG0034PP

14259-47-3 | (S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one

AG0034PP

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CAS Number	14259-47-3
Catalog Number	AG0034PP(AGN-PC-0PSMPY)
Chemical Name	(S)-7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one
EC Number	238-139-6
IUPAC Name	(2S)-5-hydroxy-2-(4-methoxyphenyl)-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
InChI	InChI=1S/C28H34O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-29,31-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChI Key	RMCRQBAILCLJGU-HIBKWJPLSA-N
MDL Number	MFCD00151177
Molecular Formula	C28H34O14
Molecular Weight	594.5612
SMILES	[C@@H]1([C@H](O)[C@H](O)[C@@H](O)[C@@H](O1)C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC1=CC2=C(C(C[C@H](O2)C2=CC=C(C=C2)OC)=O)C(=C1)O)O)O)O
Synonyms	didymin, Didymin, 14259-47-3, Neoponcirin, Isosakuranetin-7-O-rutinoside, (S)-7-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one, (S)-7-[[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-4H-benzopyran-4-one, Didymine, Isosakuranetin-7-beta-rutinoside, EINECS 238-139-6, Didymin, analytical standard, Iso-sakuranetin-7-putinoside, SCHEMBL497764, 6975AA, MFCD00151177, ZINC67903318, AKOS016010158, NCGC00163539-01, AK115158, FT-0697665, ST24046514, 259D473, SR-05000002279, SR-05000002279-2, (S)-5-hydroxy-2-(4-methoxyphenyl)-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)chroman-4-one, C28H34O14, ACN-046888, CS-T-59226, C28-H34-O14, C552234, Didymin, 98%, from Melissa officinalis L. - 5MG 5mg, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(4-methoxyphenyl)-, (S)-,

Complexity	900
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	594.195g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	594.566g/mol
Monoisotopic Mass	594.195g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	214A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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