Tasumatrol Z
PubChem CID: 44560346
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| Compound Synonyms | Tasumatrol Z, CHEMBL508812 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,4S,7R,9S,10R,11S)-4-acetyloxy-10-(acetyloxymethyl)-9,11-dihydroxy-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 | 1.1 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GISHCNFJVUJUHA-OFSWITBPSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | 0.686 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.054 |
| Compound Name | Tasumatrol Z |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7290458857142883 |
| Inchi | InChI=1S/C31H36O11/c1-16-11-12-28-22(16)31(37,26(36)42-27(28,4)5)29(14-38-17(2)32)20(34)13-21-30(15-39-21,41-18(3)33)23(29)24(28)40-25(35)19-9-7-6-8-10-19/h6-10,20-21,23-24,34,37H,11-15H2,1-5H3/t20-,21+,23?,24-,28-,29+,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@@]3(CC1)[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 | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients