(1R,2S,5S,6R,10R,11S,12R,15R,19S)-11-ethoxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one
PubChem CID: 71567277
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| Compound Synonyms | CHEMBL2335031 |
|---|---|
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6R,10R,11S,12R,15R,19S)-11-ethoxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HEAAUDFSVSNHTF-JODQAKCKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -5.276 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.632 |
| Compound Name | (1R,2S,5S,6R,10R,11S,12R,15R,19S)-11-ethoxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.519995400000001 |
| Inchi | InChI=1S/C28H36O4/c1-6-31-24-22-23-25(2,16-32-22)12-10-21(29)28(23,5)20-9-13-26(3)18(17-11-14-30-15-17)7-8-19(26)27(20,24)4/h8,10-12,14-15,18,20,22-24H,6-7,9,13,16H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CCO[C@@H]1[C@H]2[C@H]3[C@](CO2)(C=CC(=O)[C@@]3([C@@H]4[C@@]1(C5=CC[C@H]([C@@]5(CC4)C)C6=COC=C6)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients