[(1R,4S,5R,9S,10R,13S,14S)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
PubChem CID: 44584326
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| Compound Synonyms | CHEMBL456958 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 449.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,5R,9S,10R,13S,14S)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQTHAHCFODJOGN-AKIVOZEDSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.871 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.73 |
| Compound Name | [(1R,4S,5R,9S,10R,13S,14S)-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.701538 |
| Inchi | InChI=1S/C20H34O2/c1-18(13-22)7-3-8-19(2)16(18)6-9-20-10-14(4-5-17(19)20)15(11-20)12-21/h14-17,21-22H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@H](C4)CO)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all