Tasumatrol E
PubChem CID: 11273753
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| Compound Synonyms | Tasumatrol E, CHEBI:66194, tasumatrols E, CHEMBL502734, Q27134730, (2S,3aS,4S,4aR,5S,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,5,10-tetrahydroxy-3a-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydrobenzo[f]azulen-9-yl benzoate, [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9S,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,9,10-tetrahydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C33H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LERGIFKZIYQODU-KNIUGVHDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.523 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.92 |
| Compound Name | Tasumatrol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 648.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 648.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 648.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4466741391304363 |
| Inchi | InChI=1S/C33H44O13/c1-16-21(37)14-32(30(5,6)41)24(16)25(38)28(46-29(40)20-11-9-8-10-12-20)31(7)22(44-18(3)35)13-23(45-19(4)36)33(42,15-43-17(2)34)26(31)27(32)39/h8-12,21-23,25-28,37-39,41-42H,13-15H2,1-7H3/t21-,22-,23-,25+,26-,27-,28-,31+,32-,33-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)(COC(=O)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all