[(1R,3aR,3bR,4R,5aR,10aR,10bR,11R,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-3,8-dioxo-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-11-yl] acetate
PubChem CID: 155520326
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| Compound Synonyms | CHEMBL4448699 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,3aR,3bR,4R,5aR,10aR,10bR,11R,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-3,8-dioxo-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C28H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HNGSVCVCHAJDPW-ZZKPSIFBSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -3.694 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.562 |
| Compound Name | [(1R,3aR,3bR,4R,5aR,10aR,10bR,11R,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-3,8-dioxo-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[5,4-g][2]benzoxepin-11-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 484.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.868966085714287 |
| Inchi | InChI=1S/C28H36O7/c1-15(29)34-19-13-27(5)17(16-8-10-33-14-16)11-18(30)23(27)28(6)21(31)12-20-25(2,3)35-22(32)7-9-26(20,4)24(19)28/h7-10,14,17,19-21,23-24,31H,11-13H2,1-6H3/t17-,19+,20-,21+,23+,24+,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H](CC(=O)[C@H]2[C@]3([C@H]1[C@]4(C=CC(=O)OC([C@@H]4C[C@H]3O)(C)C)C)C)C5=COC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients