[(1R,3aR,4E,6S,8S,9E,12S,12aS)-12-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-8-yl] acetate
PubChem CID: 163026088
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,3aR,4E,6S,8S,9E,12S,12aS)-12-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGZZCBZNOLKSNJ-OYUIFPPRSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.577 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.546 |
| Compound Name | [(1R,3aR,4E,6S,8S,9E,12S,12aS)-12-acetyloxy-1-(2-hydroxypropan-2-yl)-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-8-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 406.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.701890600000001 |
| Inchi | InChI=1S/C24H38O5/c1-15-8-10-24(7)11-9-20(23(5,6)27)22(24)21(29-18(4)26)14-16(2)13-19(12-15)28-17(3)25/h8,10,13,15,19-22,27H,9,11-12,14H2,1-7H3/b10-8+,16-13+/t15-,19+,20-,21+,22-,24+/m1/s1 |
| Smiles | C[C@H]\1C[C@@H](/C=C(/C[C@@H]([C@H]2[C@@H](CC[C@@]2(/C=C1)C)C(C)(C)O)OC(=O)C)\C)OC(=O)C |
| Nring | 3.0 |
| 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