[(1S,2S,6R,7R,8R,10R,12S,13R)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
PubChem CID: 11826069
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| Compound Synonyms | dulcidiol, CHEMBL453808 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,7R,8R,10R,12S,13R)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRHQTTJLYWYUIY-MMIHEUQKSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.513 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.091 |
| Compound Name | [(1S,2S,6R,7R,8R,10R,12S,13R)-12-hydroxy-6-(hydroxymethyl)-2,6,13-trimethyl-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.911027206451614 |
| Inchi | InChI=1S/C27H38O4/c1-24-12-13-27(16-24)19(15-21(24)29)14-20(31-23(30)18-8-5-4-6-9-18)22-25(2,17-28)10-7-11-26(22,27)3/h4-6,8-9,19-22,28-29H,7,10-17H2,1-3H3/t19-,20+,21-,22-,24+,25-,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)C[C@@H]2O |
| 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