Tasumatrol X
PubChem CID: 44560345
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| Compound Synonyms | Tasumatrol X, CHEMBL517871 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1E,3S,4R,6S,9R,11S,12S,14S)-12-acetyloxy-3,9,14-trihydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadec-1-enyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AINWODKABZXGMN-CFFXWKEVSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.918 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.9 |
| Compound Name | Tasumatrol X |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1125728000000006 |
| Inchi | InChI=1S/C24H36O8/c1-11-18(31-12(2)25)8-15-17(28)7-14-10-24(6,19(9-16(14)27)32-13(3)26)22(30)21(29)20(11)23(15,4)5/h7,11,15-21,27-29H,8-10H2,1-6H3/b14-7+/t11?,15-,16-,17-,18-,19-,20?,21+,24-/m0/s1 |
| Smiles | CC1[C@H](C[C@H]2[C@H](/C=C/3\C[C@@]([C@H](C[C@@H]3O)OC(=O)C)(C(=O)[C@@H](C1C2(C)C)O)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients