methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
PubChem CID: 162936947
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C27H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBPCODNTTHTSFN-QMBZDBIBSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -4.189 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.061 |
| Compound Name | methyl (2S,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6493272210526344 |
| Inchi | InChI=1S/C27H36O11/c1-26-10-16(13-7-8-35-12-13)36-24(33)15(26)9-19(27(2)14(23(32)34-3)5-4-6-18(26)27)38-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16-,17-,18-,19+,20-,21+,22+,25+,26+,27-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@@H]1C[C@H]([C@@]3([C@H]2CCC=C3C(=O)OC)C)O[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C5=COC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients