Tasumatrol F
PubChem CID: 10258498
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| Compound Synonyms | tasumatrol F, CHEBI:66195, (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-[(acetyloxy)methyl]-2,4,10-trihydroxy-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,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate, ((2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo(f)azulen-5-yl) benzoate, (2S,3aS,4S,4aR,5R,6S,8S,8aS,9R,10R)-6,8-bis(acetyloxy)-5-((acetyloxy)methyl)-2,4,10-trihydroxy-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, CHEMBL505278, Q27134731, 830337-18-3 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9R,9aR,10S,10aS)-6,8-diacetyloxy-9-(acetyloxymethyl)-2,4,10-trihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-1,2,4,5,6,7,8,9,9a,10-decahydrobenzo[f]azulen-5-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C33H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYKZKHDIJKKRNQ-VEHPFIPQSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -3.941 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.883 |
| Compound Name | Tasumatrol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 632.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 632.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.017425266666668 |
| Inchi | InChI=1S/C33H44O12/c1-16-22(37)14-33(31(5,6)41)25(16)27(38)29(45-30(40)20-11-9-8-10-12-20)32(7)24(44-19(4)36)13-23(43-18(3)35)21(15-42-17(2)34)26(32)28(33)39/h8-12,21-24,26-29,37-39,41H,13-15H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,32-,33+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)O)COC(=O)C)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