Cas no 885056-81-5 (Tuberospironine)
Tuberospironine structure
Product Name:Tuberospironine
CAS No:885056-81-5
MF:C18H27NO5
MW:337.410685777664
CID:4756364
Update Time:2024-03-01
Tuberospironine Chemical and Physical Properties
Names and Identifiers
-
- Tuberospironine
- (3S,3'R,4'R,9S,9aS)-4'-hydroxy-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
- tuberospironine A
-
- Inchi： 1S/C18H27NO5/c1-10-9-13(23-16(10)21)12-5-6-14-18(7-3-4-8-19(12)14)15(20)11(2)17(22)24-18/h10-15,20H,3-9H2,1-2H3/t10-,11+,12-,13-,14-,15+,18-/m0/s1
- InChI Key： UWDIPKSFCOQITE-PDKNDOMISA-N
- SMILES： O1C([C@H](C)[C@H]([C@]21CCCCN1[C@H]([C@@H]3C[C@H](C)C(=O)O3)CC[C@H]12)O)=O
Computed Properties
- Exact Mass: 337.188923g/mol
- Monoisotopic Mass: 337.188923g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 24
- Rotatable Bond Count: 1
- Complexity: 552
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 7
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.8
- Topological Polar Surface Area: 76.1
- Molecular Weight: 337.4g/mol
Tuberospironine Related Literature
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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