AG00C4H1

25694-72-8 | 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chromen-4-one

AG00C4H1

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CAS Number	25694-72-8
Catalog Number	AG00C4H1(AGN-PC-0R1HP2)
Chemical Name	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chromen-4-one
IUPAC Name	7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
InChI	InChI=1S/C27H30O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-7,9,18,20-31,33-37H,8H2,1H3/t9-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
InChI Key	SHPPXMGVUDNKLV-KMFFXDMSSA-N
MDL Number	MFCD31725058
Molecular Formula	C27H30O15
Molecular Weight	594.5181
SMILES	O=C1C=C(C2=CC=C(O)C(O)=C2)OC3=C1C(O)=CC(O[C@H]4[C@H](O[C@H]5[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O5)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C3
Synonyms	lonicerin, luteolin 7-neohesperidoside, luteolin-7-O-rhamnoside, luteoline-7-rhamnoglucoside, veronicastroside, Veronicastroside, Scolymoside, Lonicerin, Luteolin-7-O-rhamnoside, Luteoline-7-rhamnoglucoside, Luteolin 7-O-neohesperidoside, 25694-72-8, CHEMBL452979, CHEBI:31788, 7-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-1-benzopyran-4-one, Luteolin 7-neohesperidoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside, LUTEOLIN-7-O-NEOHESPERIDOSIDE, 7-Neohesperidosylluteolin, AC1NQZK8, SCHEMBL2146638, DTXSID30180389, ZINC4654803, BDBM50242285, AKOS030530345, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-chromen-4-one, C12630, 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one, Luteolin-7-rutinoside, ACN-056883, CID5282152,

Complexity	979
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	594.158g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	594.522g/mol
Monoisotopic Mass	594.158g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	245A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.6

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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