[(1S,2S,5S,6R,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,7,8-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 145971980
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| Compound Synonyms | CHEMBL4176998 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,6R,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,7,8-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOYIVDZWLMJEEX-OWSWQRFOSA-N |
| Fcsp3 | 0.6071428571428571 |
| Logs | -4.126 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.51 |
| Compound Name | [(1S,2S,5S,6R,7S,8R,9R,12R)-12-acetyloxy-6-(acetyloxymethyl)-2,7,8-trihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.42717530526316 |
| Inchi | InChI=1S/C28H36O10/c1-16(29)35-15-27-19(37-20(31)12-11-18-9-7-6-8-10-18)13-14-26(5,34)28(27)24(36-17(2)30)21(22(32)23(27)33)25(3,4)38-28/h6-12,19,21-24,32-34H,13-15H2,1-5H3/b12-11+/t19-,21+,22+,23+,24+,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H](CC[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@H]2O)O)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)/C=C/C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients