| CAS Number | 17331-71-4 |
| Catalog Number | AG00AOIV(AGN-PC-0QAAZX) |
| Chemical Name | BRASSIDIN |
| IUPAC Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| InChI | InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(40-9)41-11-6-13(31)17-15(7-11)42-25(10-3-4-12(30)14(5-10)39-2)26(20(17)34)44-28-24(38)22(36)19(33)16(8-29)43-28/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27-,28-/m0/s1 |
| InChI Key | NEJKEXUJCSYMCC-PXBUXKMDSA-N |
| MDL Number | MFCD30724991 |
| Molecular Formula | C25H48O4 |
| Molecular Weight | 412.6462 |
| SMILES | CCCCCCCC/C=C/CCCCCCCCCCCC(OCC(O)CO)=O |
| UNII | CGK541R25K |
| Synonyms | 17331-71-4,
Isorhamnetin 3-glucoside-7-rhamnoside,
ZINC95912480,
AKOS037515132,
brassidin,
UNII-CGK541R25K,
CGK541R25K,
NEJKEXUJCSYMCC-PXBUXKMDSA-N,
Isorhamnetin3-glucoside-7-rhamnoside,
|
| Complexity | 1040 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 624.169035g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 44 |
| Hydrogen Bond Acceptor Count | 16 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 624.5g/mol |
| Monoisotopic Mass | 624.169035g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 255Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number