Cas no 1612154-44-5 (Maximiscin)
Maximiscin structure
Product Name:Maximiscin
CAS No:1612154-44-5
MF:C23H31NO8
MW:449.494147539139
CID:5629244
PubChem ID:139031017
Update Time:2024-03-01
Maximiscin Chemical and Physical Properties
Names and Identifiers
-
- 1612154-44-5
- DTXSID001045732
- Q15634105
- Maximiscin
- 1-Cyclohexene-1-carboxylic acid, 6-[[3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-2-oxo-1(2H)-pyridinyl]oxy]-3,4,5-trihydroxy-, methyl ester, (3R,4R,5R,6R)-
- CHEBI:214451
- methyl (3S,4S,5S,6R)-6-[3-[(1R,2S,4R,6S)-2-ethenyl-4,6-dimethylcyclohexyl]-4-hydroxy-2-oxopyridin-1-yl]oxy-3,4,5-trihydroxycyclohexene-1-carboxylate
-
- Inchi： 1S/C23H31NO8/c1-5-13-9-11(2)8-12(3)17(13)18-15(25)6-7-24(22(18)29)32-21-14(23(30)31-4)10-16(26)19(27)20(21)28/h5-7,10-13,16-17,19-21,25-28H,1,8-9H2,2-4H3/t11-,12+,13-,16+,17-,19+,20+,21-/m1/s1
- InChI Key： BHUFOFQGYXAGAC-XMGLCDBZSA-N
- SMILES： O([C@@H]1C(C(=O)OC)=C[C@@H]([C@@H]([C@@H]1O)O)O)N1C=CC(=C(C1=O)[C@H]1[C@H](C=C)C[C@H](C)C[C@@H]1C)O
Computed Properties
- Exact Mass: 449.20496695g/mol
- Monoisotopic Mass: 449.20496695g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 32
- Rotatable Bond Count: 6
- Complexity: 862
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 8
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.2
- Topological Polar Surface Area: 137?2
Experimental Properties
- Density: 1.35±0.1 g/cm3(Predicted)
- Boiling Point: 565.1±60.0 °C(Predicted)
- pka: 4.50±1.00(Predicted)
Maximiscin Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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3. 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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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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