(1R,3aR,3bR,4R,5aR,10aR,10bR,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[6,7-g][2]benzoxepine-3,8-dione
PubChem CID: 155550869
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| Compound Synonyms | CHEMBL4556061 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3aR,3bR,4R,5aR,10aR,10bR,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[6,7-g][2]benzoxepine-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C26H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IOUNSQHQRUORKP-JEPMAGHTSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -7.548 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.914 |
| Compound Name | (1R,3aR,3bR,4R,5aR,10aR,10bR,12aS)-1-(furan-3-yl)-4-hydroxy-3b,6,6,10a,12a-pentamethyl-2,3a,4,5,5a,10b,11,12-octahydro-1H-indeno[6,7-g][2]benzoxepine-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.139883438709679 |
| Inchi | InChI=1S/C26H34O5/c1-23(2)19-13-20(28)26(5)18(25(19,4)10-7-21(29)31-23)6-9-24(3)16(12-17(27)22(24)26)15-8-11-30-14-15/h7-8,10-11,14,16,18-20,22,28H,6,9,12-13H2,1-5H3/t16-,18+,19-,20+,22+,24-,25+,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4C[C@H]([C@]3([C@@H]1C(=O)C[C@H]2C5=COC=C5)C)O)(C)C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients