[(1S,4bR,7S,10aS)-7-(2-hydroxyacetyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
PubChem CID: 5321105
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,4bR,7S,10aS)-7-(2-hydroxyacetyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPLNBGZQVQIMOU-GHMSFAMASA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.368 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.097 |
| Compound Name | [(1S,4bR,7S,10aS)-7-(2-hydroxyacetyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.252362000000001 |
| Inchi | InChI=1S/C22H34O4/c1-15(24)26-14-21(3)9-5-10-22(4)17-8-11-20(2,19(25)13-23)12-16(17)6-7-18(21)22/h12,17-18,23H,5-11,13-14H2,1-4H3/t17-,18-,20+,21-,22?/m1/s1 |
| Smiles | CC(=O)OC[C@]1(CCCC2([C@@H]1CCC3=C[C@@](CC[C@H]32)(C)C(=O)CO)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Hainanense (Plant) Rel Props:Source_db:cmaup_ingredients