[(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate
PubChem CID: 101366555
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIKZDCJQLIXCMH-XQAGXJMWSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.758 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.536 |
| Compound Name | [(1S,2R,4S,7S,8S,11R,12S,13S,18R,20R)-13-acetyloxy-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,10,15-trioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosan-20-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.423007302439026 |
| Inchi | InChI=1S/C30H36O11/c1-14(31)37-19-11-21(34)40-26(3,4)18-10-20(38-15(2)32)29(7)22(28(18,19)6)17(33)12-27(5)23(16-8-9-36-13-16)39-25(35)24-30(27,29)41-24/h8-9,13,18-20,22-24H,10-12H2,1-7H3/t18-,19-,20+,22+,23-,24+,27-,28+,29+,30+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H](CC(=O)OC2(C)C)OC(=O)C)([C@@H]3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3=O)C)C6=COC=C6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients