7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,6-diol
PubChem CID: 5318241
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SIIIHYPTDANNMJ-UHFFFAOYSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.115 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.018 |
| Compound Name | 7-(1,2-dihydroxyethyl)-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,6-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7029194000000003 |
| Inchi | InChI=1S/C20H34O5/c1-18(11-22)8-13(23)9-19(2)14-6-16(24)20(3,17(25)10-21)7-12(14)4-5-15(18)19/h7,13-17,21-25H,4-6,8-11H2,1-3H3 |
| Smiles | CC1(CC(CC2(C1CCC3=CC(C(CC32)O)(C)C(CO)O)C)O)CO |
| 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