2-[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate
PubChem CID: 162938654
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YVXKBXZXMGSJNO-ZNRLFCTCSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.83 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.757 |
| Compound Name | 2-[(1R,3aR,4E,6S,8S,9E,12S,12aS)-8,12-dihydroxy-3a,6,10-trimethyl-2,3,6,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-1-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 364.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.2078612 |
| Inchi | InChI=1S/C22H36O4/c1-14-7-9-22(6)10-8-18(21(4,5)26-16(3)23)20(22)19(25)13-15(2)12-17(24)11-14/h7,9,12,14,17-20,24-25H,8,10-11,13H2,1-6H3/b9-7+,15-12+/t14-,17+,18-,19+,20-,22+/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)OC(=O)C)O)\C)O |
| 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