Potamogetonol
PubChem CID: 485585
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| Compound Synonyms | Potamogetonol, [(1R,4aR,5R,8aR)-5-[2-(furan-3-yl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate, ((1R,4aR,5R,8aR)-5-(2-(furan-3-yl)ethyl)-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl)methyl acetate, CHEMBL513918, C22H32O4, [(1R,4aR,5R,8aR)-5-[2-(3-furyl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylene-decalin-1-yl]methyl acetate, 334487-70-6, Acetic acid (1R,4aR,5R,8aR)-5-(2-furan-3-yl-ethyl)-4a-hydroxymethyl-1-methyl-6-methylene-decahydro-naphthalen-1-ylmethyl ester |
|---|---|
| Topological Polar Surface Area | 59.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1R,4aR,5R,8aR)-5-[2-(furan-3-yl)ethyl]-4a-(hydroxymethyl)-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVFPNVDGWGXPMZ-YUMYIRISSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.407 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.689 |
| Compound Name | Potamogetonol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.369870492307694 |
| Inchi | InChI=1S/C22H32O4/c1-16-5-8-20-21(3,15-26-17(2)24)10-4-11-22(20,14-23)19(16)7-6-18-9-12-25-13-18/h9,12-13,19-20,23H,1,4-8,10-11,14-15H2,2-3H3/t19-,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CCC(=C)[C@H]2CCC3=COC=C3)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Potamogeton Malaianus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all