methyl (10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-3,14-dioxo-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-triene-5-carboxylate
PubChem CID: 145949423
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4171496 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-3,14-dioxo-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-triene-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BSPFXLONIALIDM-JXOUTVDVSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.384 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.316 |
| Compound Name | methyl (10R,11R,12S,15R)-10-hydroxy-7,15-dimethyl-3,14-dioxo-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4,6,8-triene-5-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9261880307692314 |
| Inchi | InChI=1S/C20H20O6/c1-8-4-11(17(22)25-3)15-13(21)7-19-9(2)5-14(26-18(19)23)12-6-10(8)16(15)20(12,19)24/h4,9,12,14,24H,5-7H2,1-3H3/t9-,12-,14+,19?,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3CC4=C5[C@]3(C1(CC(=O)C5=C(C=C4C)C(=O)OC)C(=O)O2)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients