Stemarin
PubChem CID: 12151291
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| Compound Synonyms | Stemarin, (1R,2S,6R,7R,10S,12R,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecan-12-ol, (1R,2S,6R,7R,10S,12R,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo(11.2.1.01,10.02,7)hexadecan-12-ol, 58728-01-1 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 476.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2S,6R,7R,10S,12R,13R)-6-(hydroxymethyl)-2,6,12-trimethyltetracyclo[11.2.1.01,10.02,7]hexadecan-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FTJVSKZQYPUTJW-WLWSEXLFSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.463 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.537 |
| Compound Name | Stemarin |
| 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 | -4.528138 |
| Inchi | InChI=1S/C20H34O2/c1-17(13-21)8-4-9-18(2)16(17)6-5-15-11-19(3,22)14-7-10-20(15,18)12-14/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16+,17+,18+,19-,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@]2([C@H]1CC[C@@H]3[C@]24CC[C@H](C4)[C@](C3)(C)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all