Cas no 16808-82-5 (Bufa-20,22-dienolide,3,5-bis(acetyloxy)-14-hydroxy-19-oxo-, (3b,5b)- (9CI))
16808-82-5 structure
Product Name:Bufa-20,22-dienolide,3,5-bis(acetyloxy)-14-hydroxy-19-oxo-, (3b,5b)- (9CI)
CAS No:16808-82-5
MF:C28H36O8
MW:500.580649375916
CID:178279
PubChem ID:268867
Update Time:2025-04-19
Bufa-20,22-dienolide,3,5-bis(acetyloxy)-14-hydroxy-19-oxo-, (3b,5b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Bufa-20,22-dienolide,3,5-bis(acetyloxy)-14-hydroxy-19-oxo-, (3b,5b)- (9CI)
- 5.β.-Bufa-20,22-dienolide, 3.β.,5,14-trihydroxy-19-oxo-, 3,5-diacetate
- CTK0E3647
- helium*benzene
- Helium, compd. with benzene (1:1)
- Hellebrigenin-diacetat
- NSC-109330
- 16808-82-5
- HELLEBRIGENIN 3,5-DIACETATE
- NSC109330
- 5.beta.-Bufa-20, 3.beta.,5,14-trihydroxy-19-oxo-, 3,5-diacetate
-
- Inchi： 1S/C28H36O8/c1-17(30)35-20-6-11-26(16-29)22-7-10-25(3)21(19-4-5-24(32)34-15-19)9-13-28(25,33)23(22)8-12-27(26,14-20)36-18(2)31/h4-5,15-16,20-23,33H,6-14H2,1-3H3/t20-,21+,22-,23+,25+,26-,27-,28-/m0/s1
- InChI Key： CCZLIPXVLKAJFW-GBGREZBSSA-N
- SMILES： O[C@]12CC[C@H](C3=COC(C=C3)=O)[C@@]1(C)CC[C@@H]1[C@@]3(C=O)CC[C@@H](C[C@]3(CC[C@@H]21)OC(C)=O)OC(C)=O
Computed Properties
- Exact Mass: 500.24100
- Monoisotopic Mass: 500.241018
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 36
- Rotatable Bond Count: 6
- Complexity: 1050
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 116
Experimental Properties
- Density: 1.29
- Boiling Point: 627.1°Cat760mmHg
- Flash Point: 203.6°C
- Refractive Index: 1.579
- PSA: 120.11000
- LogP: 3.67740
Bufa-20,22-dienolide,3,5-bis(acetyloxy)-14-hydroxy-19-oxo-, (3b,5b)- (9CI) Related Literature
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
Related Categories
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Bufanolides and derivatives
- Solvents and Organic Chemicals Organic Compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bufanolides and derivatives
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