[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-12-benzoyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate
PubChem CID: 162669836
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4789501 |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-12-benzoyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C41H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXXQZJMSNYPLFV-HMZBWMEKSA-N |
| Fcsp3 | 0.4878048780487805 |
| Logs | -0.401 |
| Rotatable Bond Count | 10.0 |
| Logd | -1.53 |
| Compound Name | [(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-12-benzoyloxy-6-(furan-3-yl)-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-14-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 680.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 680.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 680.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.464022800000002 |
| Inchi | InChI=1S/C41H44O9/c1-23-27(26-16-17-46-21-26)18-28-33(23)41(4)29(19-32(42)45-5)40(3)31(50-38(44)25-14-10-7-11-15-25)20-30(49-37(43)24-12-8-6-9-13-24)39(2)22-47-34(35(39)40)36(41)48-28/h6-17,21,27-31,34-36H,18-20,22H2,1-5H3/t27-,28-,29-,30-,31+,34-,35+,36-,39-,40+,41-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)OC(=O)C7=CC=CC=C7)OC(=O)C8=CC=CC=C8)C)CC(=O)OC)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients