AG00DCCR

55033-90-4 | ISORHAMNETIN 3-O-NEOHESPEROSIDE

AG00DCCR

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CAS Number	55033-90-4
Catalog Number	AG00DCCR(AGN-PC-0SIL47)
Chemical Name	ISORHAMNETIN 3-O-NEOHESPEROSIDE
IUPAC Name	3-[(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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
InChI	InChI=1S/C28H32O16/c1-9-18(33)21(36)23(38)27(40-9)44-26-22(37)19(34)16(8-29)42-28(26)43-25-20(35)17-13(32)6-11(30)7-15(17)41-24(25)10-3-4-12(31)14(5-10)39-2/h3-7,9,16,18-19,21-23,26-34,36-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,26+,27-,28-/m0/s1
InChI Key	QHLKSZBFIJJREC-SPSUIZEHSA-N
MDL Number	MFCD11042252
Molecular Formula	C28H32O16
Molecular Weight	624.5441
SMILES	OC1=CC(O)=CC(OC(C2=CC=C(O)C(OC)=C2)=C3O[C@H]4[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@@H](CO)O4)=C1C3=O
Synonyms	55033-90-4, Isorhamnetin-3-O-nehesperidine, Isorhamnetin 3-O-neohesperidin, Isorhamnetin 3-O-neohesperoside, Isorhamnetin-3-O-neohespeidoside, CALENDOFLAVOSIDE, CHEMBL442566, isorhamnetin-3-o-neohesperoside, isorhamnetin 3-O-neohesperidoside, CI0038, MFCD11042252, ZINC49823084, MCULE-8231306428, Y0115, 3-[(2-O-alpha-L-Rhamnosyl-beta-D-glucopyranosyl)oxy]-3'-methoxy-4',5,7-trihydroxyflavone, 4H-1-Benzopyran-4-one,3-[[2-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, NCGC00385828-01!3-[(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-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one, Isorhamnetin-3-O-neohesperidoside, QHLKSZBFIJJREC-SPSUIZEHSA-N, C28H32O16, ACN-035736, CID11664505,

Complexity	1040
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	624.169g/mol
Formal Charge	0
Heavy Atom Count	44
Hydrogen Bond Acceptor Count	16
Hydrogen Bond Donor Count	9
Isotope Atom Count	0
Molecular Weight	624.548g/mol
Monoisotopic Mass	624.169g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	255A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H315-H319-H335
Precuationary statements	P261-P305+P351+P338
Siginal words

Certificate of Analysis

Lot Number