Neocaesalpin D
PubChem CID: 10741390
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| Compound Synonyms | Neocaesalpin D, [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate, ((1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho(2,1-f)(1)benzofuran-2-yl) acetate, CHEMBL2386712, 305365-74-6 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4aR,6aS,7R,11aR,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,7,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PFIWRCVWRGIPSM-CKCPJULZSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.472 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.849 |
| Compound Name | Neocaesalpin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.889280600000001 |
| Inchi | InChI=1S/C24H32O7/c1-12-15-7-8-24(28)22(4,5)11-19(29-13(2)25)21(30-14(3)26)23(24,6)17(15)10-18-16(12)9-20(27)31-18/h9-10,12,15,17,19,21,28H,7-8,11H2,1-6H3/t12-,15+,17+,19+,21+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2C=C4C1=CC(=O)O4)([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 Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all