4-oxo-4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid
PubChem CID: 91746179
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| Compound Synonyms | Artesunate, FIHJKUPKCHIPAT-XIIQFBLFSA-N |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 4-oxo-4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C19H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FIHJKUPKCHIPAT-XIIQFBLFSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -4.461 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.956 |
| Compound Name | 4-oxo-4-[[(1R,5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]butanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0778350000000008 |
| Inchi | InChI=1S/C19H28O8/c1-10-4-5-13-11(2)16(23-15(22)7-6-14(20)21)24-17-19(13)12(10)8-9-18(3,25-17)26-27-19/h10-13,16-17H,4-9H2,1-3H3,(H,20,21)/t10-,11-,12?,13?,16-,17?,18-,19-/m1/s1 |
| Smiles | C[C@@H]1CCC2[C@H]([C@@H](OC3[C@@]24C1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients