Cas no 35554-13-3 (1-(acetyloxy)-3,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide)
35554-13-3 structure
Product Name:1-(acetyloxy)-3,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
CAS No:35554-13-3
MF:C26H34O9
MW:490.542768955231
CID:920452
PubChem ID:282024
Update Time:2025-04-19
1-(acetyloxy)-3,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide Chemical and Physical Properties
Names and Identifiers
-
- 1-(acetyloxy)-3,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide
- HYDROXYBERSALDEGENIN, 16B, L-ACETATE
- DTXSID60956938
- HYDROXYBERSALDEGENIN, L-ACETATE
- NSC135080
- NSC-135080
- 35554-13-3
-
- Inchi： 1S/C26H34O9/c1-14(28)35-20-9-16(29)10-24(32)8-6-18-17(25(20,24)13-27)5-7-23(2)22(19(30)11-26(18,23)33)15-3-4-21(31)34-12-15/h3-4,12-13,16-20,22,29-30,32-33H,5-11H2,1-2H3
- InChI Key： BHCUFRCVBQJPII-UHFFFAOYSA-N
- SMILES： OC12CC(C(C3=COC(C=C3)=O)C1(C)CCC1C3(C=O)C(CC(CC3(CCC21)O)O)OC(C)=O)O
Computed Properties
- Exact Mass: 490.22032
- Monoisotopic Mass: 490.22028266g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 35
- Rotatable Bond Count: 4
- Complexity: 1000
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 10
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.3
- Topological Polar Surface Area: 151?2
Experimental Properties
- PSA: 150.59
1-(acetyloxy)-3,5,14,16-tetrahydroxy-19-oxobufa-20,22-dienolide Related Literature
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Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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