2-[(1R,3aR,4E,6S,8E,10S,12S,12aS)-10,12-dihydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-1-yl]propan-2-yl acetate
PubChem CID: 162937627
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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 | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 2-[(1R,3aR,4E,6S,8E,10S,12S,12aS)-10,12-dihydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-1-yl]propan-2-yl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVFYCYBARKSVJH-AKNGMDTASA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.939 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.548 |
| Compound Name | 2-[(1R,3aR,4E,6S,8E,10S,12S,12aS)-10,12-dihydroxy-3a,6,10-trimethyl-1,2,3,6,7,11,12,12a-octahydrocyclopenta[11]annulen-1-yl]propan-2-yl acetate |
| Prediction Hob Swissadme | 0.0 |
| 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 | -4.3842612 |
| Inchi | InChI=1S/C22H36O4/c1-15-8-7-11-22(6,25)14-18(24)19-17(20(3,4)26-16(2)23)10-13-21(19,5)12-9-15/h7,9,11-12,15,17-19,24-25H,8,10,13-14H2,1-6H3/b11-7+,12-9+/t15-,17+,18-,19+,21-,22+/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)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