Cas no 3714-45-2 ((3beta,5beta,8xi,9xi,12beta)-3,12,14-trihydroxybufa-20,22-dienolide)
3714-45-2 structure
Product Name:(3beta,5beta,8xi,9xi,12beta)-3,12,14-trihydroxybufa-20,22-dienolide
CAS No:3714-45-2
MF:C24H34O5
MW:402.523767948151
CID:1482236
PubChem ID:23618129
Update Time:2024-02-29
(3beta,5beta,8xi,9xi,12beta)-3,12,14-trihydroxybufa-20,22-dienolide Chemical and Physical Properties
Names and Identifiers
-
- (3beta,5beta,8xi,9xi,12beta)-3,12,14-trihydroxybufa-20,22-dienolide
- 12β-Hydroxybufalin
- 5-[(3S,5R,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
- 3β,12β,14-Trihydroxy-5β,14β-bufa-20,22-dienolide
- 3β,12β,14-Trihydroxy-5β-bufa-20,22-dienolide
- Bufa-20,22-dienolide, 3,12,14-trihydroxy-, (3β,5β,12β)-
- (+)-12alpha-Hydroxybufalin
- 12beta-Hydroxybufalin
- CHEMBL515657
- SCHEMBL1483302
-
- Inchi： 1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-19(22)12-20(26)23(2)17(8-10-24(18,23)28)14-3-6-21(27)29-13-14/h3,6,13,15-20,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19+,20-,22+,23+,24+/m1/s1
- InChI Key： MDAMKPSXKUKLHO-UPISWOGTSA-N
- SMILES： O[C@]12CC[C@H](C3=COC(=O)C=C3)[C@]1([C@@H](C[C@]1([H])[C@]3(CC[C@H](O)C[C@@]3([H])CC[C@@]21[H])C)O)C
Computed Properties
- Exact Mass: 402.24062418g/mol
- Monoisotopic Mass: 402.24062418g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 29
- Rotatable Bond Count: 1
- Complexity: 773
- 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: 1.7
- Topological Polar Surface Area: 87?2
(3beta,5beta,8xi,9xi,12beta)-3,12,14-trihydroxybufa-20,22-dienolide Related Literature
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1. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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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