Cas no 2779-18-2 (Vobasan-17-oic acid,3,22-dioxo-, methyl ester (9CI))
2779-18-2 structure
Product Name:Vobasan-17-oic acid,3,22-dioxo-, methyl ester (9CI)
CAS No:2779-18-2
MF:C21H22N2O4
MW:366.410385608673
CID:287130
PubChem ID:11969538
Update Time:2025-04-19
Vobasan-17-oic acid,3,22-dioxo-, methyl ester (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Vobasan-17-oic acid,3,22-dioxo-, methyl ester (9CI)
- methyl (1S,14R,15E,18S)-15-ethylidene-17-formyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
- BDBM50480292
- Periformyline
- methyl (E)-ethylidene-formyl-oxo-[?]carboxylate
- 2779-18-2
- Vobasan-17-oic acid, 3,22-dioxo-, methyl ester
- CHEMBL487950
-
- Inchi： 1S/C21H22N2O4/c1-3-12-10-23(11-24)17-8-15-13-6-4-5-7-16(13)22-20(15)18(25)9-14(12)19(17)21(26)27-2/h3-7,11,14,17,19,22H,8-10H2,1-2H3/b12-3-/t14-,17-,19-/m0/s1
- InChI Key： NHUKMNGLSAXGDK-HROPKPTCSA-N
- SMILES： O(C)C([C@H]1[C@H]2CC(C3=C(C4C=CC=CC=4N3)C[C@@H]1N(C=O)C/C/2=C/C)=O)=O
Computed Properties
- Exact Mass: 366.158
- Monoisotopic Mass: 366.158
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 27
- Rotatable Bond Count: 2
- Complexity: 661
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 79.5A^2
- XLogP3: 1.9
Experimental Properties
- Density: 1.37
- Boiling Point: 601.4°Cat760mmHg
- Flash Point: 317.5°C
- Refractive Index: 1.705
Vobasan-17-oic acid,3,22-dioxo-, methyl ester (9CI) Related Literature
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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