[(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-hydroxy-2,4b,8,8-tetramethyl-5-oxo-4,6,7,8a,9,10-hexahydro-3H-phenanthren-9-yl] acetate
PubChem CID: 134134006
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| Compound Synonyms | CHEMBL3895955 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| 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-5-oxo-4,6,7,8a,9,10-hexahydro-3H-phenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ACBLGYUNJSYJPY-DOYHNPMNSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.585 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.578 |
| Compound Name | [(2R,4aR,4bS,8aS,9R)-2-ethenyl-4a-hydroxy-2,4b,8,8-tetramethyl-5-oxo-4,6,7,8a,9,10-hexahydro-3H-phenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8615628 |
| Inchi | InChI=1S/C22H32O4/c1-7-20(5)10-11-22(25)15(13-20)12-16(26-14(2)23)18-19(3,4)9-8-17(24)21(18,22)6/h7,13,16,18,25H,1,8-12H2,2-6H3/t16-,18+,20+,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2=C[C@@](CC[C@@]2([C@@]3([C@@H]1C(CCC3=O)(C)C)C)O)(C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients