methyl 2-[(1R,2S,5R,6R,10S,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate
PubChem CID: 71664727
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2332199 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1R,2S,5R,6R,10S,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C29H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEDMQMOWXVWXRM-BBOBSANJSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -4.918 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.345 |
| Compound Name | methyl 2-[(1R,2S,5R,6R,10S,13S,14R,16S)-14-acetyloxy-6-(furan-3-yl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-11-en-16-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.681413800000001 |
| Inchi | InChI=1S/C29H36O8/c1-15(30)36-26-18-11-17-19(29(5,24(18)33)21(27(26,2)3)13-22(31)34-6)7-9-28(4)20(17)12-23(32)37-25(28)16-8-10-35-14-16/h8,10-11,14,18-21,25-26H,7,9,12-13H2,1-6H3/t18-,19+,20+,21+,25+,26-,28-,29-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2C=C3[C@H](CC[C@@]4([C@H]3CC(=O)O[C@H]4C5=COC=C5)C)[C@@](C2=O)([C@H](C1(C)C)CC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients