15,16-Epoxy-15-ethoxy-6beta,13-dihydroxylabd-8-en-7-one
PubChem CID: 131847420
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| Compound Synonyms | 15,16-Epoxy-15-ethoxy-6beta,13-dihydroxylabd-8-en-7-one, 1374328-47-8, (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one, CHEMBL4753160, AKOS040760947, CS-0158927, 15,16-Epoxy-15-ethoxy-6, A,13-dihydroxylabd-8-en-7-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UYEGQRIXYLIQFR-GHEHZWTJSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.849 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.35 |
| Compound Name | 15,16-Epoxy-15-ethoxy-6beta,13-dihydroxylabd-8-en-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9356550000000015 |
| Inchi | InChI=1S/C22H36O5/c1-6-26-16-12-22(25,13-27-16)11-8-15-14(2)17(23)18(24)19-20(3,4)9-7-10-21(15,19)5/h16,18-19,24-25H,6-13H2,1-5H3/t16?,18-,19+,21-,22?/m1/s1 |
| Smiles | CCOC1CC(CO1)(CCC2=C(C(=O)[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients