(1R,2S,5R,8R,10R,11R,13R,16S)-8-(furan-3-yl)-1,16-dihydroxy-2,10-dimethyl-15-methylidene-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-6-one
PubChem CID: 162866617
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,5R,8R,10R,11R,13R,16S)-8-(furan-3-yl)-1,16-dihydroxy-2,10-dimethyl-15-methylidene-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XAJVMDOKRLWTEW-CNIKHVQCSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.381 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.317 |
| Compound Name | (1R,2S,5R,8R,10R,11R,13R,16S)-8-(furan-3-yl)-1,16-dihydroxy-2,10-dimethyl-15-methylidene-7,14-dioxatetracyclo[11.2.1.02,11.05,10]hexadecan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.360221637037038 |
| Inchi | InChI=1S/C21H26O6/c1-11-21(24)17(22)14(26-11)8-16-19(2)9-15(12-5-7-25-10-12)27-18(23)13(19)4-6-20(16,21)3/h5,7,10,13-17,22,24H,1,4,6,8-9H2,2-3H3/t13-,14+,15+,16+,17-,19-,20-,21-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=O)O[C@H](C[C@@]3([C@H]1C[C@@H]4[C@@H]([C@]2(C(=C)O4)O)O)C)C5=COC=C5 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients