i-Dulcinol
PubChem CID: 21672082
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| Compound Synonyms | i-dulcinol |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 767.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,5S,7R,8R,10S,13S)-5-hydroxy-2,6,6,13-tetramethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHPIXCFNRDYEIY-GOBAYKAJSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -5.014 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.334 |
| Compound Name | i-Dulcinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.687328006451614 |
| Inchi | InChI=1S/C27H36O4/c1-24(2)20(28)10-11-26(4)22(24)19(31-23(30)17-8-6-5-7-9-17)14-18-15-21(29)25(3)12-13-27(18,26)16-25/h5-9,18-20,22,28H,10-16H2,1-4H3/t18-,19+,20-,22-,25-,26-,27-/m0/s1 |
| Smiles | C[C@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC(=O)C5=CC=CC=C5)CC2=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients