AG00ID4N

80681-45-4 | 5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-

AG00ID4N

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CAS Number	80681-45-4
Catalog Number	AG00ID4N(AGN-PC-0UHDMY)
Chemical Name	5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-
IUPAC Name	(2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
InChI	InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15+,17-,18+,19-,21-/m1/s1
InChI Key	XIUVHOSBSDYXRG-UVTAEQIVSA-N
MDL Number	MFCD09037394
Molecular Formula	C22H28O11
Molecular Weight	468.4511
SMILES	CC([C@@H]1CC2=C(OC)C(C(C=C(O3)CO[C@@]4([H])[C@H](O)[C@@H](O)[C@H](O)[C@H](O4)CO)=O)=C3C=C2O1)(O)C
Synonyms	prim-O-glucosylcimifugin, prime-O-glucosylcimifugin, Prim-O-glucosylcimifugin, 80681-45-4, Cimifugin 7-glucoside, Cimifugin beta-D-glucopyranoside, prim-O-glucosyl cimifugin, prim-O-b-D-Glucosylcimifugin, MLS002472946, CHEMBL1734606, DTXSID90554764, HMS2196A10, (2S)-2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one, HY-N0635, C22H28O11, MFCD09037394, ZINC31158236, CS-3795, SMR001397054, FT-0686681, N1606, X1209, 681P454, 5h-furo[3,2-g][1]benzopyran-5-one,7-[(|A-d-, Q-100837, glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-,(2s)-, [(2S)-2-(2-Hydroxypropan-2-yl)-4-methoxy-5-oxo-2,3-dihydro-5H-furo[3,2-g][1]benzopyran-7-yl]methyl beta-D-glucopyranoside, 5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-, (S)-, 5H-Furo[3,2-g][1]benzopyran-5-one,7-[(b-D-glucopyranosyloxy)methyl]-2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-,(2S)-, CIMIFUGINBETA-D-GLUCOPYRANOSIDE, ACN-035606, Prim-O-glucosylcimifugin, 98%, from Cimicifuga foetida L. - 5MG 5mg, 2S-Acetyloxy-5,6,21,23-tetrahydroxy-27-methoxy-2,4,11, 16,20,22,24,26-octamethyl-2,7-(epoxypentoeleca(1,11,13)trienimino)benzofuro[4,5-e]pyride[1,2-a]benzimidazole-1,15(2H)-dione,

Complexity	755
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	468.163g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	468.455g/mol
Monoisotopic Mass	468.163g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	164A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-0.9

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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