methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4-(acetyloxymethyl)-5-hydroxy-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 145955150
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| Compound Synonyms | CHEMBL4165556 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 797.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4-(acetyloxymethyl)-5-hydroxy-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C25H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOVIEUJCLCESDP-XLHGUTKUSA-N |
| Fcsp3 | 0.72 |
| Logs | -3.491 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.756 |
| Compound Name | methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-4-(acetyloxymethyl)-5-hydroxy-4,11b-dimethyl-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 | 462.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.354963012121214 |
| Inchi | InChI=1S/C25H34O8/c1-13(26)32-12-24(3)8-6-9-25(4)16-11-17-15(7-10-31-17)18(23(29)30-5)19(16)21(33-14(2)27)20(28)22(24)25/h7,10,16,18-22,28H,6,8-9,11-12H2,1-5H3/t16-,18+,19+,20-,21+,22-,24-,25+/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@]2([C@H]1[C@H]([C@@H]([C@@H]3[C@@H]2CC4=C([C@H]3C(=O)OC)C=CO4)OC(=O)C)O)C)C |
| 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