methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 145971496
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| Compound Synonyms | CHEMBL4177079 |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEDZUFBWBWIGNN-SECPUZEFSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.167 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.784 |
| Compound Name | methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-5-acetyloxy-6-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.731504806896552 |
| Inchi | InChI=1S/C23H32O6/c1-12(24)29-19-18(25)17-14(23(4)9-6-8-22(2,3)20(19)23)11-15-13(7-10-28-15)16(17)21(26)27-5/h7,10,14,16-20,25H,6,8-9,11H2,1-5H3/t14-,16+,17+,18+,19-,20-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@H]1C(CCC4)(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients