AG0039M9

2415-24-9 | (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside

AG0039M9

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CAS Number	2415-24-9
Catalog Number	AG0039M9(AGN-PC-0R0367)
Chemical Name	(1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl β-D-glucopyranoside
EC Number	219-324-0
IUPAC Name	(2S,3R,4S,5S,6R)-2-[[(1S,2S,4S,5S,6R,10S)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1
InChI Key	LHDWRKICQLTVDL-PZYDOOQISA-N
MDL Number	MFCD11111524
Molecular Formula	C9H16O4
Molecular Weight	188.2209
SMILES	CCOC(=O)CCC1(C)OCCO1
Synonyms	catalpol, Catalpol, Catalpinoside, 2415-24-9, De(p-hydroxybenzoyl)catalposide, Catalposide, des-p-hydroxybenzoyl-, EINECS 219-324-0, CHEMBL513223, CHEBI:69797, (1AS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl-beta-D-glucopyranoside, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy- 1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1a-alpha,1b-beta,2-beta,5a-beta,6-beta,6a-alpha))-, beta-D-Glucopyranoside, 1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, (1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha))-, Digitalis purpurea L, AC1L3M8Y, SCHEMBL420515, Catalpol, >=96% (HPLC), DTXSID60178850, HY-N0820, ZINC8234298, BDBM50259972, AKOS024264429, AC-8052, AM84820, AN-8406, CCG-208299, LMPR0102070007, NCGC00163523-01, LS-71485, N1352, SR-05000002315, I07-0187, SR-05000002315-2, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl beta-D-glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-Hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl-|A-D-glucopyranoside, (1S,5R,6R)-2-[(1S,1bS,2S,5aR,6S)-6-hydroxy-1a-((S)-hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydro-1,3-dioxa-cyclopropa[a]inden-2-yloxy]-6-((S)-hydroxymethyl)-tetrahydro-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(((1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[2',3':4,5]cyclopenta[1,2-c]pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,, Catapol, 5-triol, CID91520, C15H22O10, ACN-035768, CS-4170, C15-H22-O10, C078040, .beta.-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, [1aS-(1aalpha,1bbeta,2beta,5abeta,6beta,6aalpha)]-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl-beta-D-glucopyranoside,

Complexity	542
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	362.121g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	10
Hydrogen Bond Donor Count	6
Isotope Atom Count	0
Molecular Weight	362.331g/mol
Monoisotopic Mass	362.121g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	162A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	-3.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number