(1R,4R,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
PubChem CID: 23626176
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| Compound Synonyms | (1R,4R,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4R,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C28H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BETWJVSOUGHVOY-PFMMAZKNSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.464 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.089 |
| Compound Name | (1R,4R,6R,7S)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -5.0187642000000015 |
| Inchi | InChI=1S/C28H36O5/c1-17-16-26(5)21(28(7,31)19(3)33-26)20(17)14-12-10-8-9-11-13-15-25(4)23-18(2)22(29)27(25,6)24(30)32-23/h8-16,18-21,23,31H,1-7H3/b10-8+,11-9+,14-12+,15-13+/t18-,19-,20+,21-,23+,25+,26+,27+,28+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@@]([C@](C1=O)(C(=O)O2)C)(C)/C=C/C=C/C=C/C=C/[C@H]3[C@H]4[C@@](C=C3C)(O[C@H]([C@@]4(C)O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients