(1R,3aR,5aS,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol
PubChem CID: 137647469
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| Compound Synonyms | CHEMBL4083104 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3aR,5aS,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFJPUSKOMZLMLQ-BVBCDDFNSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.267 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.619 |
| Compound Name | (1R,3aR,5aS,7R,9aR,9bS,11aR)-6,6,9a,11a-tetramethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6287326 |
| Inchi | InChI=1S/C20H32O3/c1-18(2)14-6-5-12-13(19(14,3)10-8-15(18)21)7-9-20(4)16(22)11-23-17(12)20/h5,13-17,21-22H,6-11H2,1-4H3/t13-,14-,15-,16+,17-,19+,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1CC=C3[C@H]2CC[C@]4([C@@H]3OC[C@@H]4O)C)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients