[(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] 2,2,2-trifluoroacetate
PubChem CID: 71567280
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| Compound Synonyms | CHEMBL2335034 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| 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] 2,2,2-trifluoroacetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H31F3O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KDAOSWAEUKEXNW-YFIZLVBDSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -5.183 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.643 |
| 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] 2,2,2-trifluoroacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.212 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.212 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 504.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.3538567777777795 |
| Inchi | InChI=1S/C28H31F3O5/c1-24-10-8-19(32)27(4)18-7-11-25(2)16(15-9-12-34-13-15)5-6-17(25)26(18,3)22(20(21(24)27)35-14-24)36-23(33)28(29,30)31/h6,8-10,12-13,16,18,20-22H,5,7,11,14H2,1-4H3/t16-,18-,20+,21-,22+,24-,25-,26-,27-/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)C(F)(F)F)OC[C@@]5(C=CC4=O)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