[(1S,4aR,5S,6R,6aR,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 71725698
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| Compound Synonyms | CHEMBL2386708 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 983.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aR,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FZORVJMAWWTYLA-JLHWGCSWSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.633 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.389 |
| Compound Name | [(1S,4aR,5S,6R,6aR,10aR,11aS,11bS)-5-acetyloxy-4a,6-dihydroxy-10a-methoxy-4,4,11b-trimethyl-7-methylidene-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1195356000000016 |
| Inchi | InChI=1S/C25H34O9/c1-12-15-10-18(28)34-24(15,31-7)11-16-19(12)20(29)21(33-14(3)27)25(30)22(4,5)9-8-17(23(16,25)6)32-13(2)26/h10,16-17,19-21,29-30H,1,8-9,11H2,2-7H3/t16-,17-,19-,20+,21-,23-,24+,25+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3C[C@@]4(C(=CC(=O)O4)C(=C)[C@@H]3[C@H]([C@@H]2OC(=O)C)O)OC)C)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