(1R,2S,8R,12R,13S,15R,17S,18R,19S)-17-(furan-3-yl)-19-hydroxy-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione
PubChem CID: 155564491
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| Compound Synonyms | CHEMBL4576155 |
|---|---|
| Topological Polar Surface Area | 98.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,8R,12R,13S,15R,17S,18R,19S)-17-(furan-3-yl)-19-hydroxy-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRBPUIPGRLQUCA-HRIKNFKMSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.405 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.312 |
| Compound Name | (1R,2S,8R,12R,13S,15R,17S,18R,19S)-17-(furan-3-yl)-19-hydroxy-2,7,7,12,18-pentamethyl-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.411338212121214 |
| Inchi | InChI=1S/C26H32O7/c1-22(2)16-12-21(29)33-25(5)17(23(16,3)8-6-20(28)32-22)11-18(27)24(4)15(14-7-9-30-13-14)10-19-26(24,25)31-19/h6-9,13,15-19,27H,10-12H2,1-5H3/t15-,16-,17+,18-,19+,23-,24+,25+,26+/m0/s1 |
| Smiles | C[C@]12C=CC(=O)OC([C@@H]1CC(=O)O[C@@]3([C@@H]2C[C@@H]([C@@]4([C@]35[C@H](O5)C[C@H]4C6=COC=C6)C)O)C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients