[(1R,4S,7S,9R)-11-hydroxy-5,5-dimethyl-12-oxo-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-7-yl] acetate
PubChem CID: 132577512
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| Compound Synonyms | CHEMBL4101375 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4S,7S,9R)-11-hydroxy-5,5-dimethyl-12-oxo-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUFDWMLZJQUYMY-XTFZGKQASA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.827 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.881 |
| Compound Name | [(1R,4S,7S,9R)-11-hydroxy-5,5-dimethyl-12-oxo-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9167574000000003 |
| Inchi | InChI=1S/C22H30O5/c1-12(2)15-10-22-7-6-16-20(4,5)8-14(27-13(3)23)9-21(16,11-26-22)19(22)18(25)17(15)24/h10,12,14,16,25H,6-9,11H2,1-5H3/t14-,16-,21+,22+/m0/s1 |
| Smiles | CC(C)C1=C[C@]23CC[C@@H]4[C@@](C2=C(C1=O)O)(C[C@H](CC4(C)C)OC(=O)C)CO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Plebeia (Plant) Rel Props:Source_db:cmaup_ingredients