Cas no 22040-72-8 (3-deoxydigitoxigenin)
3-deoxydigitoxigenin structure
Product Name:3-deoxydigitoxigenin
CAS No:22040-72-8
MF:C23H34O3
MW:358.514267444611
CID:250400
PubChem ID:14863152
Update Time:2024-02-28
3-deoxydigitoxigenin Chemical and Physical Properties
Names and Identifiers
-
- Card-20(22)-enolide,14-hydroxy-, (5b)-(9CI)
- (5b,14a)-14-Hydroxycard-20(22)-enolide
- 3-deoxydigitoxigenin
-
- Inchi： 1S/C23H34O3/c1-21-10-4-3-5-16(21)6-7-19-18(21)8-11-22(2)17(9-12-23(19,22)25)15-13-20(24)26-14-15/h13,16-19,25H,3-12,14H2,1-2H3/t16-,17+,18-,19+,21-,22+,23-/m0/s1
- InChI Key： ITRLYOYEKVDKEE-MITUEXOSSA-N
- SMILES： O[C@]12CC[C@H](C3=CC(=O)OC3)[C@]1(CC[C@]1([H])[C@]3(CCCC[C@@]3([H])CC[C@@]21[H])C)C
Computed Properties
- Exact Mass: 358.25079494g/mol
- Monoisotopic Mass: 358.25079494g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 26
- Rotatable Bond Count: 1
- Complexity: 654
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.4
- Topological Polar Surface Area: 46.5?2
3-deoxydigitoxigenin Security Information
- Hazardous Material transportation number：2811
- HazardClass：6.1(b)
- PackingGroup：III
3-deoxydigitoxigenin Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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5. An amorphous lanthanum–iridium solid solution with an open structure for efficient water splitting?Wei Sun,Chenglong Ma,Xinlong Tian,Jianjun Liao,Ji Yang,Chengjun Ge,Weiwei Huang J. Mater. Chem. A, 2020,8, 12518-12525
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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