Tasumatrol W
PubChem CID: 44560344
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Tasumatrol W, CHEMBL449791 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,4S,7R,9S,10R,11S,14S)-4-acetyloxy-10-(acetyloxymethyl)-9,11,14-trihydroxy-13,16,16-trimethyl-18-oxo-6,17-dioxapentacyclo[9.4.3.01,12.03,10.04,7]octadec-12-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C31H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYKAEOJNAZASJR-NSJKBQOUSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -3.786 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.962 |
| Compound Name | Tasumatrol W |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.12018121395349 |
| Inchi | InChI=1S/C31H36O12/c1-15-19(34)12-28-22(15)31(38,26(37)43-27(28,4)5)29(13-39-16(2)32)20(35)11-21-30(14-40-21,42-17(3)33)23(29)24(28)41-25(36)18-9-7-6-8-10-18/h6-10,19-21,23-24,34-35,38H,11-14H2,1-5H3/t19-,20-,21+,23?,24-,28-,29+,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@@]3(C[C@@H]1O)[C@H](C4[C@@]5(CO[C@@H]5C[C@@H]([C@]4([C@@]2(C(=O)OC3(C)C)O)COC(=O)C)O)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients