HuagongsheHuagongshe Chemistry Print Report · For research reference only
CID 175409
12-O-hexadecanoyl-4-deoxy-4 alpha-16-hydroxyphorbol-13-acetate · Hexadecanoic acid, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester, [1S-(1α,1aα,1bβ,4aα,7aα,7bα,8α,9β,9aα)]- (9CI)
Identifiers & Physical Properties
| CAS No. | 73089-77-7 |
|---|---|
| Molecular formula | C38H60O8 |
| Average molar mass | 644.9 g/mol |
| Monoisotopic mass | 644.42881887 g/mol |
| SMILES | CCCCCCCCCCCCCCCC(=O)OC1[C@@H](C)[C@@]2(O)C(C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@@H]2[C@@](C)(CO)[C@]12OC(C)=O |
| InChIKey | BPOPPBUSFQTHKU-YPFBFQCYSA-N |
| PubChem CID | 175409 |
Chemical & Physical Properties
| XLogP | 7.2 |
|---|---|
| Topological polar surface area | 130 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 8 |
| Rotatable bonds | 20 |
| Heavy atoms | 46 |
| Formal charge | 0 |
| Complexity | 1,160 |
| Boiling point | 722.053±60.00 °C(Press: 760.00 Torr)(predicted) |
| Density | 1.156±0.10 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 13.090±0.70(predicted) |