Cas no 4029-66-7 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
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- [14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
- 3β-(Acetyloxy)-14-hydroxy-5β-bufa-20,22-dienolide
- [(3S,5R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
- 3-acetylbufalin
- 3-O-acetylbufalin
- AC1L7VMW
- Acetylbufalin
- AGN-PC-00SFEG
- bufalin 3-acetate
- NSC248517
- 4029-66-7
- QJSUIZPLMNMZDM-UHFFFAOYSA-N
- Bufa-20,22-dienolide, 3-(acetyloxy)-14-hydroxy-, (3.beta.,5.beta.)-
- 5.beta.-Bufa-20,22-dienolide, 3.beta.,14-dihydroxy-, 3-acetate
- 3-(Acetyloxy)-14-hydroxybufa-20,22-dienolide #
- NSC-248517
- DTXSID00311961
- 5.beta.-Bufa-20, 3.beta.,14-dihydroxy-, 3-acetate
- Bufa-20, 3-(acetyloxy)-14-hydroxy-, (3.beta.,5.beta.)-
-
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- Inchi： 1S/C26H36O5/c1-16(27)31-19-8-11-24(2)18(14-19)5-6-22-21(24)9-12-25(3)20(10-13-26(22,25)29)17-4-7-23(28)30-15-17/h4,7,15,18-22,29H,5-6,8-14H2,1-3H3
- InChI Key： QJSUIZPLMNMZDM-UHFFFAOYSA-N
- SMILES： OC12CCC(C3=COC(C=C3)=O)C1(C)CCC1C3(C)CCC(CC3CCC21)OC(C)=O
Computed Properties
- Exact Mass: 428.25638
- Monoisotopic Mass: 428.256
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 31
- Rotatable Bond Count: 3
- Complexity: 845
- 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: 3.8
- Topological Polar Surface Area: 72.8?2
Experimental Properties
- Density: 1.2
- Boiling Point: 561°C at 760 mmHg
- Flash Point: 184.7°C
- Refractive Index: 1.573
- PSA: 72.83
- LogP: 4.81270
Related Literature
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
-
Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
-
Joo Chuan Yeo,Kenry Lab Chip, 2016,16, 4082-4090
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