[(2S,8R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate
PubChem CID: 5321190
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 756.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,8R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFPMRJFTBKYCRR-YTEJZAHNSA-N |
| Fcsp3 | 0.7037037037037037 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(2S,8R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -5.696928006451614 |
| Inchi | InChI=1S/C27H36O4/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/h4-6,8-9,19-20,22,28H,7,10-17H2,1-3H3/t19?,20-,22?,24?,25?,26+,27?/m1/s1 |
| Smiles | C[C@]12CCCC(C1[C@@H](CC3C24CCC(C4)(C(=O)C3)C)OC(=O)C5=CC=CC=C5)(C)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scoparia Dulcis (Plant) Rel Props:Source_db:cmaup_ingredients