Cas no 30344-95-7 (Bufa-4,20,22-trienolide,3,14,16-trihydroxy-19-oxo-, (3b,16b)- (9CI))
30344-95-7 structure
Product Name:Bufa-4,20,22-trienolide,3,14,16-trihydroxy-19-oxo-, (3b,16b)- (9CI)
CAS No:30344-95-7
MF:C24H30O6
MW:414.491407871246
CID:310447
PubChem ID:282015
Update Time:2025-04-19
Bufa-4,20,22-trienolide,3,14,16-trihydroxy-19-oxo-, (3b,16b)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Bufa-4,20,22-trienolide,3,14,16-trihydroxy-19-oxo-, (3b,16b)- (9CI)
- 3,14,16-trihydroxy-19-oxobufa-4,20,22-trienolide
- 3-Epiberscillogenin
- AC1L5VIY
- AC1Q6ASW
- AR-1E8133
- NSC135067
- NSC251753
- 30344-96-8
- 30344-95-7
- NSC-135067
- DTXSID70300140
- SCILLIGLAUCOSIDIN, 16-HYDROXY-
- NSC-251753
- (3.BETA.,14,16-TRIHYDROXY-19-OXOBUFA-4,20,22-TRIENOLIDE
-
- Inchi： 1S/C24H30O6/c1-22-8-7-17-18(4-3-15-10-16(26)6-9-23(15,17)13-25)24(22,29)11-19(27)21(22)14-2-5-20(28)30-12-14/h2,5,10,12-13,16-19,21,26-27,29H,3-4,6-9,11H2,1H3
- InChI Key： ZYCHLXSYANWBQR-UHFFFAOYSA-N
- SMILES： OC12CC(C(C3=COC(C=C3)=O)C1(C)CCC1C3(C=O)CCC(C=C3CCC21)O)O
Computed Properties
- Exact Mass: 414.204
- Monoisotopic Mass: 414.204
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 30
- Rotatable Bond Count: 2
- Complexity: 873
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 8
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.6
- Topological Polar Surface Area: 104?2
Experimental Properties
- Density: 1.36g/cm3
- Boiling Point: 653oC at 760 mmHg
- Flash Point: 226.2oC
- Refractive Index: 1.635
- PSA: 107.97000
- LogP: 2.31180
Bufa-4,20,22-trienolide,3,14,16-trihydroxy-19-oxo-, (3b,16b)- (9CI) Related Literature
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Kui Wu,Zhihua Yang,Shilie Pan Dalton Trans., 2015,44, 19856-19864
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Tanya Ostapenko,Peter J. Collings,Samuel N. Sprunt,J. T. Gleeson Soft Matter, 2013,9, 9487-9498
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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