| CAS Number | 129277-38-9 |
| Catalog Number | AG01FNF6(AGN-PC-0PIYFB) |
| Chemical Name | Lobetyolin |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(4E,6R,7R,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| InChI | InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14-,15-,16-,17-,18+,19-,20-/m1/s1 |
| InChI Key | MMMUDYVKKPDZHS-MXFZCOKBSA-N |
| MDL Number | MFCD09953797 |
| Molecular Formula | C20H28O8 |
| Molecular Weight | 396.4315 |
| SMILES | O([C@@H]([C@@H](C#CC#C/C=C/C)O)/C=C/CCCO)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
| UNII | YJZ71TRO1X |
| Synonyms | UNII-YJZ71TRO1X,
YJZ71TRO1X,
129277-38-9,
ZINC44460323,
(4E,6R,7R,12E)-6-(beta-D-Glucopyranosyloxy)-4,12-tetradecadiene-8,10-diyne-1,7-diol,
beta-D-Glucopyranoside, (1R,2R,7E)-2-hydroxy-1-((1E)-5-hydroxy-1-pentenyl)-7-nonene-3,5-diynyl,
Lobetyolin,
|
| Complexity | 646 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 2 |
| Exact Mass | 396.178418g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.4g/mol |
| Monoisotopic Mass | 396.178418g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 140Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number