[(Z)-5-[(1S,4aR,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
PubChem CID: 163044345
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 762.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(Z)-5-[(1S,4aR,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUQJNULVCTWMIY-XFYBOSGCSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.374 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.218 |
| Compound Name | [(Z)-5-[(1S,4aR,8aR)-2-(acetyloxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.017120000000002 |
| Inchi | InChI=1S/C26H40O6/c1-18(27)30-15-12-21(16-31-19(2)28)8-10-23-22(17-32-20(3)29)9-11-24-25(4,5)13-7-14-26(23,24)6/h9,12,23-24H,7-8,10-11,13-17H2,1-6H3/b21-12-/t23-,24-,26+/m1/s1 |
| Smiles | CC(=O)OC/C=C(/CC[C@@H]1C(=CC[C@H]2[C@]1(CCCC2(C)C)C)COC(=O)C)\COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Canariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crinum Bulbispermum (Plant) Rel Props:Source_db:cmaup_ingredients