AG001Z98

17388-39-5 | 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-

AG001Z98

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CAS Number	17388-39-5
Catalog Number	AG001Z98(AGN-PC-0QAFHP)
Chemical Name	1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(β-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-
IUPAC Name	(3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one
InChI	InChI=1S/C16H22O10/c1-2-7-14(24-6-8-13(21)23-4-3-16(7,8)22)26-15-12(20)11(19)10(18)9(5-17)25-15/h2,6-7,9-12,14-15,17-20,22H,1,3-5H2/t7-,9+,10+,11-,12+,14-,15-,16+/m0/s1
InChI Key	HEYZWPRKKUGDCR-QBXMEVCASA-N
MDL Number	MFCD07783984
Molecular Formula	C16H22O10
Molecular Weight	374.3399
SMILES	O=C1C2=CO[C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)[C@H](C=C)[C@]2(O)CCO1
UNII	4038595T7Y
Synonyms	swertiamarin, swertiamaroside, Swertiamarin, 17388-39-5, Swertiamarine, Swertiamaroside, UNII-4038595T7Y, AC1L9CTK, MLS002473253, CHEBI:9370, CHEMBL456138, MFCD07783984, 4038595T7Y, BRN 0055278, (3S,4R,4aR)-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-vinyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, Swertiamarin (6CI,7CI,8CI), 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-d-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR,5R,6S)-, C16H22O10, SureCN422560, 4-19-00-02723 (Beilstein Handbook Reference), SCHEMBL422560, MEGxp0_000871, ACon1_000546, Swertiamarin, analytical standard, DTXSID50169676, HMS2205K13, 1H,3H-Pyrano(3,4-c)pyran-1-one, 5-ethenyl-6-(beta-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, (4aR-(4aalpha,5beta,6alpha))-, KS-00000H3Q, ZINC4098354, CS-069, CS0042, AKOS015965365, AC-8039, AN-8393, MCULE-9237406498, Swertiamarin, >=95% (LC/MS-ELSD), NCGC00168975-01, NCGC00168975-03, BC216325, SC-25018, SMR001397340, AB0102358, TL8001379, FT-0688354, N1348, W1771, A12128, C09800, 388S395, A811580, Q-100208, BRD-K15387485-001-01-1, F0001-0632, (3S,4R,4aR)-4-ethenyl-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4a-oxidanyl-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, (3S,4R,4aR)-4-ethenyl-4a-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4,5,6-tetrahydropyrano[3,4-c]pyran-8-one, 1H,3H-Pyrano[3,4-c]pyran-1-one,5-ethenyl-6-(b-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-,(4aR,5R,6S)-, CID442435, ACN-035762, C16-H22-O10, C013270, Swertiamarin, 98%, from Swertia bimaculata (Sieb., (5r,6s)-5-ethenyl-4a-hydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydropyrano[5,4-c]pyran-1-one, 1H,3H-Pyrano[3,4-c]pyran-1-one, 5-ethenyl-6-(.beta.-D-glucopyranosyloxy)-4,4a,5,6-tetrahydro-4a-hydroxy-, [4aR-(4a.alpha.,5.beta.,6.alpha.)]-, 4,4a,5,6-tetrahydro-4-alpha-hydroxy-1-oxo-5beta-vinyl-1H,3H-pyrano[3,4-c]pyran-6-yl beta-D-glucopyranoside,

Complexity	592
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Exact Mass	374.121g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	5
Isotope Atom Count	0
Molecular Weight	374.342g/mol
Monoisotopic Mass	374.121g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	155A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-2

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

Lot Number