(1S,4R,5S,9S,10S,13S,16R)-16-hydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde
PubChem CID: 90670218
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| Compound Synonyms | CHEMBL3233977 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,5S,9S,10S,13S,16R)-16-hydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NGMHJAMTHJNIJX-NXXFDJNYSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.677 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.119 |
| Compound Name | (1S,4R,5S,9S,10S,13S,16R)-16-hydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-9-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8968279999999997 |
| Inchi | InChI=1S/C20H28O4/c1-12-13-4-5-15-19(11-22)8-3-7-18(2,10-21)14(19)6-9-20(15,16(12)23)17(13)24/h11,13-15,17,21,24H,1,3-10H2,2H3/t13-,14+,15-,17+,18+,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)C=O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients