[(3aS,4S,9S,9aR)-7-acetyloxy-9-(4-acetyloxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-4-yl] acetate
PubChem CID: 102516092
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4S,9S,9aR)-7-acetyloxy-9-(4-acetyloxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJERPUFNZZFMSD-PMWPQBSLSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.61 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.299 |
| Compound Name | [(3aS,4S,9S,9aR)-7-acetyloxy-9-(4-acetyloxy-3-methoxyphenyl)-6-methoxy-1,3,3a,4,9,9a-hexahydrobenzo[f][2]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.217220485714288 |
| Inchi | InChI=1S/C26H28O9/c1-13(27)33-21-7-6-16(8-22(21)30-4)25-17-9-24(34-14(2)28)23(31-5)10-18(17)26(35-15(3)29)20-12-32-11-19(20)25/h6-10,19-20,25-26H,11-12H2,1-5H3/t19-,20+,25-,26+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]2COC[C@@H]2[C@H](C3=CC(=C(C=C13)OC)OC(=O)C)C4=CC(=C(C=C4)OC(=O)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erucastrum Gallicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Stipuleanatus (Plant) Rel Props:Source_db:cmaup_ingredients