Cas no 946833-89-2 (14-hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-dideoxy-hexopyranosyloxy)-5beta,14beta-card-20(22)-enolide)
946833-89-2 structure
Product Name:14-hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-dideoxy-hexopyranosyloxy)-5beta,14beta-card-20(22)-enolide
CAS No:946833-89-2
MF:C30H46O7
MW:518.682050228119
CID:2037483
Update Time:2025-03-10
14-hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-dideoxy-hexopyranosyloxy)-5beta,14beta-card-20(22)-enolide Chemical and Physical Properties
Names and Identifiers
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- 14-hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-dideoxy-hexopyranosyloxy)-5beta,14beta-card-20(22)-enolide
- 14-Hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-didesoxy-hexopyranosyloxy)-5Rb,14beta-card-20(22)-enolid
- 3beta-O-(beta-D-sarmentosyl)-14-hydroxy-5beta,14beta-card-20(22)-enolide
- cardenolide N-1
- cardenolide N1
- (-)-Cardenolide N-1
- (3β,5β)-3-[(2,6-Dideoxy-3-O-methyl-β-D-xylo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
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- Inchi： 1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3
- InChI Key： YBZZSZQZDODUAA-UHFFFAOYSA-N
- SMILES： COC1C(O)C(C)OC(OC2CC3CCC4C5(C(C(C6COC(=O)C=6)CC5)(C)CCC4C3(C)CC2)O)C1
Computed Properties
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 37
- XLogP3: 3.971
Experimental Properties
- Density: 1.22±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(Predicted)
- Boiling Point: 662.5±55.0 °C(Predicted)
- pka: 13.55±0.70(Predicted)
14-hydroxy-3beta-(O3-methyl-beta-D-xylo-2,6-dideoxy-hexopyranosyloxy)-5beta,14beta-card-20(22)-enolide Related Literature
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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