[(1S,2R,3R,4R,4aS,8aS)-1-acetyloxy-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID: 90670461
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| Compound Synonyms | CHEMBL3234598 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 660.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2R,3R,4R,4aS,8aS)-1-acetyloxy-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JVNDWNJCKQLUBH-WHRQKLDXSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.597 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.632 |
| Compound Name | [(1S,2R,3R,4R,4aS,8aS)-1-acetyloxy-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.006718533333334 |
| Inchi | InChI=1S/C24H36O6/c1-15-19(29-16(2)25)20(30-17(3)26)21-22(4,5)10-7-11-23(21,6)24(15,27)12-8-18-9-13-28-14-18/h9,13-15,19-21,27H,7-8,10-12H2,1-6H3/t15-,19-,20-,21+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H]([C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all