[(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-hydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID: 127034335
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| Compound Synonyms | CHEMBL3780179 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-hydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XUAGWSLDAQFLLL-MMGCJVFTSA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-hydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8206682 |
| Inchi | InChI=1S/C22H34O3/c1-7-20(5)11-12-22(24)16(14-20)13-17(25-15(2)23)18-19(3,4)9-8-10-21(18,22)6/h7,14,17-18,24H,1,8-13H2,2-6H3/t17-,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C[C@@](CC[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)(C)C=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients