Cas no 4026-96-4 ( )
structure
Product Name:
CAS No:4026-96-4
MF:C26H34O6
MW:442.544568538666
CID:925543
PubChem ID:315003
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 3β-Acetoxy-16β-hydroxy-14,15β-epoxy-5β-bufa-20,22-dienolide
- 3β-Acetoxy-16β-hydroxy-14β,15β-epoxy-5β-bufa-20,22-dienolid
- AC1L7QRI
- AGN-PC-00SEGT
- NSC237024
- Bufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-16-hydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-
- SCHEMBL24855517
- NSC-248530
- NSC-237024
- 2-Hydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-7-yl acetate #
- 4026-96-4
- 5.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-, 3-acetate
- Bufa-20, 3-(acetyloxy)-14,15-epoxy-16-hydroxy-, (3.beta.,5.beta.,15.beta.,16.beta.)-
- 5.beta.-Bufa-20,22-dienolide, 14,15.beta.-epoxy-3.beta.,16.beta.-dihydroxy-, 3-acetate
- VHZDDRQWQKLKSL-UHFFFAOYSA-N
- NSC248530
- DTXSID00311062
-
-
- Inchi： 1S/C26H34O6/c1-14(27)31-17-8-10-24(2)16(12-17)5-6-19-18(24)9-11-25(3)21(15-4-7-20(28)30-13-15)22(29)23-26(19,25)32-23/h4,7,13,16-19,21-23,29H,5-6,8-12H2,1-3H3
- InChI Key： VHZDDRQWQKLKSL-UHFFFAOYSA-N
- SMILES： O1C2C(C(C3=COC(C=C3)=O)C3(C)CCC4C5(C)CCC(CC5CCC4C132)OC(C)=O)O
Computed Properties
- Exact Mass: 442.23600
- Monoisotopic Mass: 442.236
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 32
- Rotatable Bond Count: 3
- Complexity: 923
- 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: 3.3
- Topological Polar Surface Area: 85.4?2
Experimental Properties
- Density: 1.28
- Boiling Point: 601.3°C at 760 mmHg
- Flash Point: 201.7°C
- Refractive Index: 1.595
- PSA: 89.27000
- LogP: 3.79990
Related Literature
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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