[(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-13-acetyloxy-9-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
PubChem CID: 11005103
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| Compound Synonyms | CHEMBL4540075 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 908.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-13-acetyloxy-9-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C25H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEBAELRAUOUPCY-OWNLCHOWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.207 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.006 |
| Compound Name | [(1R,3R,4R,5R,7S,8S,9R,10E,12S,13S,14S)-13-acetyloxy-9-hydroxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 464.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4234410000000017 |
| Inchi | InChI=1S/C25H36O8/c1-11-9-25-22(32-15(5)27)12(2)10-24(25,33-25)21(29)13(3)19(31-14(4)26)16-17(23(16,6)7)20(30-8)18(11)28/h9,12-13,16-20,22,28H,10H2,1-8H3/b11-9+/t12-,13+,16-,17+,18+,19-,20-,22-,24-,25-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)O)OC)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients