[(1R,4aR,6S,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID: 73350468
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2386710 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4aR,6S,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCGCZEGAELXNPM-KYKBPDANSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.535 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.885 |
| Compound Name | [(1R,4aR,6S,6aS,7R,10aR,11aS,11bS)-1-acetyloxy-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0165674000000013 |
| Inchi | InChI=1S/C24H34O9/c1-11-14-7-18(28)33-23(14,29)8-15-19(11)16(27)9-24(30)21(4,5)10-17(31-12(2)25)20(22(15,24)6)32-13(3)26/h7,11,15-17,19-20,27,29-30H,8-10H2,1-6H3/t11-,15-,16-,17?,19-,20-,22-,23+,24+/m0/s1 |
| Smiles | C[C@@H]1[C@H]2[C@H](C[C@@]3(C1=CC(=O)O3)O)[C@]4([C@H](C(CC([C@@]4(C[C@@H]2O)O)(C)C)OC(=O)C)OC(=O)C)C |
| 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