[(1R,3aR,4E,6S,8E,10S,12S,12aS)-10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate
PubChem CID: 162979649
Connections displayed (default: 10).
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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 | 781.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3aR,4E,6S,8E,10S,12S,12aS)-10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C26H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XECJQSBWHHRTDF-MNKIEZNVSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.976 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.612 |
| Compound Name | [(1R,3aR,4E,6S,8E,10S,12S,12aS)-10-acetyloxy-1-(2-acetyloxypropan-2-yl)-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-12-yl] 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 | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.366020000000002 |
| Inchi | InChI=1S/C26H40O6/c1-17-10-9-13-26(8,32-20(4)29)16-22(30-18(2)27)23-21(24(5,6)31-19(3)28)12-15-25(23,7)14-11-17/h9,11,13-14,17,21-23H,10,12,15-16H2,1-8H3/b13-9+,14-11+/t17-,21+,22-,23+,25-,26+/m0/s1 |
| Smiles | C[C@H]\1C/C=C/[C@@](C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)OC(=O)C)OC(=O)C)(C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Pinnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tetracentron Sinense (Plant) Rel Props:Source_db:cmaup_ingredients