[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate
PubChem CID: 71567279
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| Compound Synonyms | CHEMBL2335033 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C28H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGZSPLQLCBAWNX-JODQAKCKSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.815 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.86 |
| Compound Name | [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.395286212121213 |
| Inchi | InChI=1S/C28H34O5/c1-16(29)33-24-22-23-25(2,15-32-22)11-9-21(30)28(23,5)20-8-12-26(3)18(17-10-13-31-14-17)6-7-19(26)27(20,24)4/h7,9-11,13-14,18,20,22-24H,6,8,12,15H2,1-5H3/t18-,20-,22+,23-,24+,25-,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[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