Cas no 6980-15-0 (Card-20(22)-enolide, 16-(acetyloxy)-3,5,14-trihydroxy-19-oxo-,(3b,5b,16b)- (9CI))
6980-15-0 structure
Product Name:Card-20(22)-enolide, 16-(acetyloxy)-3,5,14-trihydroxy-19-oxo-,(3b,5b,16b)- (9CI)
CAS No:6980-15-0
MF:C25H34O8
MW:462.532668590546
CID:529076
PubChem ID:111249
Update Time:2025-04-19
Card-20(22)-enolide, 16-(acetyloxy)-3,5,14-trihydroxy-19-oxo-,(3b,5b,16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Card-20(22)-enolide, 16-(acetyloxy)-3,5,14-trihydroxy-19-oxo-,(3b,5b,16b)- (9CI)
- [(3S,5S,8R,9S,10S,13R,14S,16S,17R)-10-formyl-3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
- 3beta,5,14,16beta-tetrahydroxy-19-oxo-5betacard-20(22)-enolide 16-acetate
- (3beta,5beta,16beta)-16-(acetyloxy)-3,5,14-trihydroxy-19-oxocard-20(22)-enolide
- 16-(Acetyloxy)-3,5,14-trihydroxy-19-oxocard-20(22)-enolide
- DTXSID30990061
- 6980-15-0
- EINECS 230-245-0
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- Inchi： 1S/C25H34O8/c1-14(27)33-19-11-25(31)18-5-8-24(30)10-16(28)3-7-23(24,13-26)17(18)4-6-22(25,2)21(19)15-9-20(29)32-12-15/h9,13,16-19,21,28,30-31H,3-8,10-12H2,1-2H3/t16-,17-,18+,19-,21-,22+,23-,24-,25-/m0/s1
- InChI Key： DLFGUBFPQASQRQ-VIIDJUSWSA-N
- SMILES： O[C@]12C[C@@H]([C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@@H]1[C@@]3(C=O)CC[C@@H](C[C@]3(CC[C@@H]21)O)O)OC(C)=O
Computed Properties
- Exact Mass: 462.22536804g/mol
- Monoisotopic Mass: 462.22536804g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 33
- Rotatable Bond Count: 4
- Complexity: 914
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 9
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.2
- Topological Polar Surface Area: 130?2
Card-20(22)-enolide, 16-(acetyloxy)-3,5,14-trihydroxy-19-oxo-,(3b,5b,16b)- (9CI) Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Robert P. Davies,Maria A. Giménez,Laura Patel,Andrew J. P. White Dalton Trans., 2008, 5705-5707
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cardenolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Cardenolides and derivatives
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