Cas no 98205-61-9 (Saframycin-Yd2)
Saframycin-Yd2 structure
Product Name:Saframycin-Yd2
CAS No:98205-61-9
MF:C28H31N5O7
MW:549.575046777725
CID:809345
PubChem ID:127106
Update Time:2024-03-01
Saframycin-Yd2 Chemical and Physical Properties
Names and Identifiers
-
- Acetamide,2-amino-N-[[(6S,7R,9R,14aS,15R)-7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino[3,2-b][3]benzazocin-9-yl]methyl]-
- saframycin Yd-2
- Saframycin-Yd2
- DTXSID80913381
- 2-amino-N-[[(1S,2S,10R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]acetamide
- Acetamide, 2-amino-N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-, (6R-(6alpha,7beta,9alpha,14abeta,15alpha))-
- 98205-61-9
- 2-Amino-N-[(7-cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]ethanimidic acid
-
- Inchi： 1S/C28H31N5O7/c1-11-23(35)13-7-16-22-21-14(24(36)12(2)28(40-5)26(21)38)6-15(32(22)3)17(8-29)33(16)18(10-31-19(34)9-30)20(13)25(37)27(11)39-4/h15-18,22H,6-7,9-10,30H2,1-5H3,(H,31,34)/t15-,16+,17?,18+,22-/m1/s1
- InChI Key： DULAUWVTCHNVOZ-FSCDNRMKSA-N
- SMILES： O=C1C(=C(C)C(C2=C1[C@H]1[C@@H]3CC4C(C(C)=C(C(C=4[C@H](CNC(CN)=O)N3C(C#N)[C@@H](C2)N1C)=O)OC)=O)=O)OC
Computed Properties
- Exact Mass: 549.222
- Monoisotopic Mass: 549.222
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 40
- Rotatable Bond Count: 5
- Complexity: 1460
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 172
- XLogP3: -2.748
Experimental Properties
- Density: 1.44
- Boiling Point: 861.1°Cat760mmHg
- Flash Point: 474.6°C
- Refractive Index: 1.645
Saframycin-Yd2 Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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