AG00ID5M

81-27-6 | [9,9'-Bianthracene]-2,2'-dicarboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-

AG00ID5M

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CAS Number	81-27-6
Catalog Number	AG00ID5M(AGN-PC-0UJ5EZ)
Chemical Name	[9,9'-Bianthracene]-2,2'-dicarboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-
IUPAC Name	(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid
InChI	InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42-/m1/s1
InChI Key	IPQVTOJGNYVQEO-KGFNBKMBSA-N
MDL Number	MFCD00151527
Molecular Formula	C42H38O20
Molecular Weight	862.7391
SMILES	O=C(C(C=C1[C@H]([C@@H]2C3=C(C(O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=CC=C3)C(C5=C(O)C=C(C(O)=O)C=C25)=O)C6=C7C(O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](CO)O8)O)O)O)=CC=C6)=CC(O)=C1C7=O)O
UNII	2F1O30GVXH
Synonyms	(9R,9'S)-5,5'-bis(beta-d-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid, (9R,9R)-5,5-bis(beta-d-glucopyranosyloxy)-9,9,10,10-tetrahydro-4,4-dihydroxy-10,10-dioxo(9,9-bianthracene)-2,2-dicarboxylic acid, ND 10, ND-10, Pursennid, sennoside, sennoside A, sennoside A and B, sennoside A and B, calcium salt, sennoside A calcium, sennoside A calcium and sennoside B calcium, sennoside A+B calcium, sennoside A, calcium salt, sennoside A, calcium salt (1:1), sennoside B, sennoside b calcium, sennoside B, calcium salt, sennosides, sennosides A and B, sennosides A and B acids, sennosides sennoside a, sennosides sennoside B, Senokot, Sennoside A, 81-27-6, Senna extract, Senokot, Sennoside-A, UNII-2F1O30GVXH, NSC 112929, EINECS 201-339-9, 2F1O30GVXH, CHEBI:9112, 8013-11-4, C42H38O20, sennoside, Dosaflex, Gentlax, Glaxenna, Sennalax, Senolax, Amyran, Exprep, Moivat, Senan, Sennae folium, Black Draught, NSC112929, Tisasen A, Senna (powdered), Sennoside A, G, NCGC00095095-01, GLYSENNIDE, SENNA, AC1L2JAB, DSSTox_CID_3576, Sennosides A + B 99%, DSSTox_RID_77089, DSSTox_GSID_23576, SCHEMBL440792, Ex-Lax Regular Strength Pills, CCRIS 7489, MEGxp0_001902, CHEMBL2368547, DTXSID1023576, NIOSH/VT6020000, ACon0_001464, BDBM92481, (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-, (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid, Tox21_111420, LMPK13040016, MFCD00151527, AKOS015960468, ZINC169296903, AC-6075, MCULE-8163541496, CAS-81-27-6, SMP1_000271, [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(.beta.-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-, AN-42213, CC-34399, O915, SC-17335, LS-177600, N1678, S4033, VT60200000, C10404, 151S527, C-23560, Q-201704, UNII-9VK7V8762D component IPQVTOJGNYVQEO-KGFNBKMBSA-N, (-)-(9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 5,5'-bis(beta-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)- (VAN), (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carbo, (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid, (9R*,9'R*)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, (9R,9'R)-4,4'-dihydroxy-10,10'-dioxo-5,5'-bis((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, (9R,9'R)-5,5'-bis(beta-D-glucopyranosyloxy)-4,4'-dihydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro-9,9'-bianthracene-2,2'-dicarboxylic acid, [9,9' -Bianthracene] -2,2' -dicarboxylic acid, 5,5' -bis(.beta. -D-glucopyranosyloxy) -9,9' ,10,10' -tetrahydro-4,4' - dihydroxy-10,10' -dioxo-, (R*,R*) - (9CI), [9,9'-Bianthracene]-2,2'-dicarboxylic acid,5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (R*,R*)-, [9,9'-Bianthracene]-2,2'-dicarboxylicacid, 5,5'-bis(b-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-,(9R,9'R)-, 85085-71-8, SennosideA, Extract, Senna, D0Z2LG, Sennoside A, 95% - 1MG 1mg, CID73111, ACN-035374, C42-H38-O20, D012676, [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 5,5'-bis(-D-glucopyranosyloxy)-9,9',10,10'-tetrahydro-4,4'-dihydroxy-10,10'-dioxo-, (9R,9'R)-,

Complexity	1550
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	12
Defined Bond Stereocenter Count	0
Exact Mass	862.196g/mol
Formal Charge	0
Heavy Atom Count	62
Hydrogen Bond Acceptor Count	20
Hydrogen Bond Donor Count	12
Isotope Atom Count	0
Molecular Weight	862.746g/mol
Monoisotopic Mass	862.196g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	348A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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