methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4-(hydroxymethyl)-4,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
PubChem CID: 145950642
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| Compound Synonyms | CHEMBL4174810 |
|---|---|
| Topological Polar Surface Area | 100.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4-(hydroxymethyl)-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 | 2.0 |
| Molecular Formula | C21H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FBYCZAHWWXCPIM-QNWFAEDHSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -3.0 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.535 |
| Compound Name | methyl (4R,4aR,5R,6R,6aR,7S,11aS,11bR)-5,6-dihydroxy-4-(hydroxymethyl)-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 | 378.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 378.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.398120037037038 |
| Inchi | InChI=1S/C21H30O6/c1-20(10-22)6-4-7-21(2)12-9-13-11(5-8-27-13)14(19(25)26-3)15(12)16(23)17(24)18(20)21/h5,8,12,14-18,22-24H,4,6-7,9-10H2,1-3H3/t12-,14+,15+,16+,17-,18-,20-,21+/m0/s1 |
| Smiles | C[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)O)O)C)CO |
| 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