| CAS Number | 118525-36-3 |
| Catalog Number | AG008TN3(AGN-PC-0PC264) |
| Chemical Name | Sagittatosdie B |
| IUPAC Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| InChI | InChI=1S/C32H38O14/c1-13(2)5-10-17-18(33)11-19(34)21-24(38)29(27(44-28(17)21)15-6-8-16(41-4)9-7-15)45-32-30(25(39)22(36)14(3)43-32)46-31-26(40)23(37)20(35)12-42-31/h5-9,11,14,20,22-23,25-26,30-37,39-40H,10,12H2,1-4H3/t14-,20+,22-,23-,25+,26+,30+,31-,32-/m0/s1 |
| InChI Key | BVDGQVAUJNUPGW-JGSSSOFVSA-N |
| MDL Number | MFCD28411516 |
| Molecular Formula | C32H38O14 |
| Molecular Weight | 646.6357 |
| SMILES | C(C=C(C)C)C1=C2C(C(=O)C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)CO4)[C@H](O)[C@@H](O)[C@H](C)O3)=C(O2)C5=CC=C(OC)C=C5)=C(O)C=C1O |
| Synonyms | sagittatoside B,
Sagittatoside B,
Sagittatosdie B,
118525-36-3,
Sagittatoside B;,
HY-N0874,
MFCD28411516,
ZINC195983050,
CS-3691,
CID10146160,
CID 10146160,
|
| Complexity | 1120 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 9 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 646.226g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 7 |
| Isotope Atom Count | 0 |
| Molecular Weight | 646.642g/mol |
| Monoisotopic Mass | 646.226g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 214A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number