AG00IKM2

126054-77-1 | 2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-

AG00IKM2

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CAS Number	126054-77-1
Catalog Number	AG00IKM2(AGN-PC-0PI7G3)
Chemical Name	2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-
IUPAC Name	(3S,3aR,5R,8R,8aS)-3,8-dihydroxy-8-(hydroxymethyl)-3-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulen-2-one
InChI	InChI=1S/C21H36O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-13,15-18,22-23,25-29H,4-9H2,1-3H3/t10-,11-,12+,13-,15-,16+,17-,18+,20+,21+/m1/s1
InChI Key	QNBLVYVBWDIWDM-BSLJOXIBSA-N
MDL Number	MFCD16621069
Molecular Formula	C21H36O10
Molecular Weight	448.5045
SMILES	O=C1[C@@](C)(O)[C@]2([H])C[C@H](C(C)(O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)C)CC[C@@](CO)(O)[C@@]2([H])C1
Synonyms	Atractyloside A, 126054-77-1, CHEBI:138832, HY-N0237, C21H36O10, MFCD16621069, ZINC87493233, AKOS030526368, ACN-035222, CS-2923, X1094, C17858, 054A771, Q-100113, 2(1H)-Azulenone, 7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-,(1S,3aS,4R,7R,8aR)-, 2(1H)-Azulenone,7-[1-(b-D-glucopyranosyloxy)-1-methylethyl]octahydro-1,4-dihydroxy-4-(hydroxymethyl)-1-methyl-, (1S,3aS,4R,7R,8aR)-, 2-[(3S,3aR,5R,8R,8aS)-3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2- oxodecahydro-5-azulenyl]-2-propanyl -D-glucopyranoside,

Complexity	671
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	448.231g/mol
Formal Charge	0
Heavy Atom Count	31
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	7
Isotope Atom Count	0
Molecular Weight	448.509g/mol
Monoisotopic Mass	448.231g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	177A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-2.2

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

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