AG002164

17575-22-3 | Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3β,5β,12β)-

AG002164

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CAS Number	17575-22-3
Catalog Number	AG002164(AGN-PC-0QAT62)
Chemical Name	Card-20(22)-enolide, 3-[(O-β-D-glucopyranosyl-(1→4)-O-3-O-acetyl-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3β,5β,12β)-
EC Number	241-546-1
IUPAC Name	[(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
InChI	InChI=1S/C49H76O20/c1-21-43(67-38-17-32(53)44(22(2)62-38)68-39-18-33(64-24(4)51)45(23(3)63-39)69-46-42(58)41(57)40(56)34(19-50)66-46)31(52)16-37(61-21)65-27-9-11-47(5)26(14-27)7-8-29-30(47)15-35(54)48(6)28(10-12-49(29,48)59)25-13-36(55)60-20-25/h13,21-23,26-35,37-46,50,52-54,56-59H,7-12,14-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,34-,35-,37+,38+,39+,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+/m1/s1
InChI Key	JAYAGJDXJIDEKI-PTGWOZRBSA-N
MDL Number	MFCD00869432
Molecular Formula	C49H76O20
Molecular Weight	985.1157
RTECS Number	OE2100000
SMILES	O[C@@]12[C@@](C)([C@H](CC1)C=3COC(=O)C3)[C@H](O)C[C@]4([C@]2(CC[C@]5([C@]4(C)CC[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O[C@H]8C[C@H](OC(C)=O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)C5)[H])[H])[H]
UNII	5RR3JFZ771
Synonyms	Allocor, Cedilanid, Ceglunat, Celanide, isolanid, lanatigen C, lanatoside C, Lanocide, lanatoside C, 17575-22-3, Isolanid, UNII-5RR3JFZ771, Cedilanid, Ceglunate, Celanidum, Isolanide, Lanimerck, 5RR3JFZ771, Digilanid C, MFCD00869432, Lanatosid C [German], Lanatosidum C [INN-Latin], Lanatosido C [INN-Spanish], EINECS 241-546-1, Lanatosidum C, Lanatosido C, NSC 119991, NCGC00094932-01, Digilanogen C (TN), LANATOSIDE-C, Lanatoside C [INN:BAN:DCF:JAN:NF], AC1LCVBA, DSSTox_CID_3198, Lanatoside C, >=95%, DSSTox_RID_76921, Glycoside obtained from the leaves of Digitalis lanata Ehrh, DSSTox_GSID_23198, SCHEMBL44110, LANATOSIDE C, 99%, Lanatoside C (JP17/INN), CHEMBL506569, DTXSID7023198, JAYAGJDXJIDEKI-PTGWOZRBSA-N, HMS3714C13, Lanatoside C (Digoxin Impurity H), 3-((O beta-D-Glucopyranosyl-(1-4)-O-3beta-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12beta,14-dihydroxy-5beta-card-20(22)-enolide, HY-B1030, Tox21_111361, ZINC253387889, CCG-220656, CS-4548, AS-35298, D01972, C-23591, J-011131, (3beta,5beta,12beta)-3-{[beta-D-glucopyranosyl-(1->4)-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1-4)-O-3-O-acetyl-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)- (9CI), Lanatosid C, Celadigal, Cetosanol, Celanid, Digilanide C, Lanocide-C, Desacetyllanatoside, Lanatoside C [BAN:DCF:INN:JAN], Lanatoside C [INN:BAN:DCF:JAN], C49H76O20, CID656630, C49-H76-O20, CAS-17575-22-3, [(2R,3R,4S,6S)-6-[(2R,3S,4S,6S)-6-[(2R,3S,4S,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate, Card-20(22)-enolide, 3-[(O-.beta.-D-glucopyranosyl-(1.fwdarw.4)-O-3-O-acetyl-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-O-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl-(1.fwdarw.4)-2,6-dideoxy-.beta.-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxy-, (3.beta.,5.beta.,12.beta.)-,

Complexity	1870
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	26
Defined Bond Stereocenter Count	0
Exact Mass	984.493g/mol
Formal Charge	0
Heavy Atom Count	69
Hydrogen Bond Acceptor Count	20
Hydrogen Bond Donor Count	8
Isotope Atom Count	0
Molecular Weight	985.127g/mol
Monoisotopic Mass	984.493g/mol
Rotatable Bond Count	12
Topological Polar Surface Area	288A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301
Packing Group	Ⅱ
Precautionary statements	P301+P310
UN Code	UN 2811

Certificate of Analysis

Lot Number