(1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]propane-1,3-diol
PubChem CID: 163099282
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNPDLQDXTKVGFC-SVMVYQPLSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.353 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.88 |
| Compound Name | (1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.235793 |
| Inchi | InChI=1S/C21H36O4/c1-19(18(25)7-9-22)8-6-16-14(10-19)4-5-17-20(2,13-23)11-15(24)12-21(16,17)3/h10,15-18,22-25H,4-9,11-13H2,1-3H3/t15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@H](C[C@@]3(C)CO)O)C)[C@H](CCO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients