| CAS Number | 118525-35-2 |
| Catalog Number | AG008TN2(AGN-PC-0PC25Y) |
| Chemical Name | Sagittatoside A |
| IUPAC Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| InChI | InChI=1S/C33H40O15/c1-13(2)5-10-17-18(35)11-19(36)21-24(39)30(28(46-29(17)21)15-6-8-16(43-4)9-7-15)47-33-31(26(41)22(37)14(3)44-33)48-32-27(42)25(40)23(38)20(12-34)45-32/h5-9,11,14,20,22-23,25-27,31-38,40-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,31+,32-,33-/m0/s1 |
| InChI Key | COHHGQPQHHUMDG-WVQJJEIESA-N |
| MDL Number | MFCD28411515 |
| Molecular Formula | C33H40O15 |
| Molecular Weight | 676.6617 |
| SMILES | O(C1=C(OC=2C(C1=O)=C(O)C=C(O)C2CC=C(C)C)C3=CC=C(OC)C=C3)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@@H](O)[C@H](C)O4 |
| Synonyms | Sagittatoside A,
118525-35-2,
Sagittatoside A;,
SCHEMBL4982932,
HY-N0873,
ZINC162220773,
CS-3690,
|
| Complexity | 1170 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 10 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 676.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 15 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 676.668g/mol |
| Monoisotopic Mass | 676.237g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 234A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number