Cas no 82151-95-9 (6alpha-Senecioyloxychaparrin)
6alpha-Senecioyloxychaparrin structure
Product Name:6alpha-Senecioyloxychaparrin
CAS No:82151-95-9
MF:C25H34O9
MW:478.532068729401
CID:987474
PubChem ID:174254
Update Time:2024-03-01
6alpha-Senecioyloxychaparrin Chemical and Physical Properties
Names and Identifiers
-
- 6 alpha-senecioyloxychaparrin
- 6-Asoc
- 6alpha-Senecioyloxychaparrin
- [(1S,4R,5R,6R,7S,11S,12R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate
- 82151-95-9
- DTXSID201002504
- 1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicras-3-en-6-yl 3-methylbut-2-enoate
- Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-, (1beta,2alpha,6alpha,11beta,12alpha)-
-
- Inchi： 1S/C25H34O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-14,17-22,26,29-31H,8-9H2,1-5H3/t12-,13+,14+,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
- InChI Key： GHYBVLUUZDLXRW-ASJGUVDWSA-N
- SMILES： O1C[C@@]23[C@H]4[C@@H]([C@H]5C(C)=C[C@@H]([C@H]([C@]5(C)[C@H]2[C@@]1([C@@H]([C@H](C)[C@@H]3CC(=O)O4)O)O)O)O)OC(/C=C(\C)/C)=O
Computed Properties
- Exact Mass: 478.22028266g/mol
- Monoisotopic Mass: 478.22028266g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 9
- Heavy Atom Count: 34
- Rotatable Bond Count: 3
- Complexity: 985
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 12
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 143
- XLogP3: 0.4
6alpha-Senecioyloxychaparrin Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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3. Exclusive enantioselective recognition of glucopyranosides by inherently chiral hemicryptophanes?Olivier Perraud,Alexandre Martinez,Jean-Pierre Dutasta Chem. Commun., 2011,47, 5861-5863
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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Martin R. Ward,Gary W. Copeland,Andrew J. Alexander Chem. Commun., 2010,46, 7634-7636
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