| CAS Number | 87980-68-5 |
| Catalog Number | AG00GU8M(AGN-PC-0VI1IG) |
| Chemical Name | Ingenol-5,20-acetonide-3-O-angelate |
| IUPAC Name | [(1S,4S,6R,13S,14R,16R,18R)-5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl] (Z)-2-methylbut-2-enoate |
| InChI | InChI=1S/C28H38O6/c1-9-14(2)24(30)33-22-15(3)12-27-16(4)10-19-20(25(19,5)6)18(21(27)29)11-17-13-32-26(7,8)34-23(17)28(22,27)31/h9,11-12,16,18-20,22-23,31H,10,13H2,1-8H3/b14-9-/t16-,18+,19-,20+,22+,23-,27+,28?/m1/s1 |
| InChI Key | STFFIQHUWFISBB-PDIBALFOSA-N |
| MDL Number | MFCD28411512 |
| Molecular Formula | C28H38O6 |
| Molecular Weight | 470.5977 |
| SMILES | OC12[C@H](C(C)=C[C@]31[C@@H](C[C@H]1C(C)(C)[C@H]1[C@@]([H])(C3=O)C=C1COC(C)(C)O[C@@]21[H])C)OC(=O)/C(/C)=CC |
| Synonyms | Ingenol-5,20-acetonide-3-O-angelate,
87980-68-5,
HY-N0870,
AKOS030526961,
CS-3917,
|
| Complexity | 1050 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 470.267g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 34 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 470.606g/mol |
| Monoisotopic Mass | 470.267g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 82.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number