[(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] benzoate
PubChem CID: 71567281
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| Compound Synonyms | CHEMBL2335035 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| 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] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C33H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OINZOSRLDSTGHZ-JRDOKHADSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.475 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.189 |
| 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] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.862015726315791 |
| Inchi | InChI=1S/C33H36O5/c1-30-15-13-25(34)33(4)24-12-16-31(2)22(21-14-17-36-18-21)10-11-23(31)32(24,3)28(26(27(30)33)37-19-30)38-29(35)20-8-6-5-7-9-20/h5-9,11,13-15,17-18,22,24,26-28H,10,12,16,19H2,1-4H3/t22-,24-,26+,27-,28+,30-,31-,32-,33-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=COC=C6)C)OC(=O)C7=CC=CC=C7)OC[C@@]5(C=CC4=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients