2-Acetoxy-3-deacetoxycaesaldekarin E
PubChem CID: 44583993
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| Compound Synonyms | 2-Acetoxy-3-deacetoxycaesaldekarin E, 18326-06-2, [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate, neocaesalpin AH, CHEMBL458028, HY-N1715, AKOS032962730, DA-66021, CS-0017377 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,2S,4aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C24H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FETPRYGDJQBBEF-HIGZBPRKSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.957 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.088 |
| Compound Name | 2-Acetoxy-3-deacetoxycaesaldekarin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 414.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.957187600000001 |
| Inchi | InChI=1S/C24H30O6/c1-13-16-7-9-24(27)22(4,5)12-20(29-14(2)25)21(30-15(3)26)23(24,6)18(16)11-19-17(13)8-10-28-19/h8,10-11,20-21,27H,7,9,12H2,1-6H3/t20-,21-,23-,24+/m0/s1 |
| Smiles | CC1=C2CC[C@@]3([C@@](C2=CC4=C1C=CO4)([C@H]([C@H](CC3(C)C)OC(=O)C)OC(=O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all