14-(Acetyloxymethyl)-9-methyl-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID: 5321306
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 776.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 14-(acetyloxymethyl)-9-methyl-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBXIJWMIPXCEQF-UHFFFAOYSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -4.68 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.105 |
| Compound Name | 14-(Acetyloxymethyl)-9-methyl-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.74732 |
| Inchi | InChI=1S/C26H40O6/c1-16(2)22(28)32-15-26(23(29)30)10-5-9-24(4)20-7-6-18-12-25(20,11-8-21(24)26)13-19(18)14-31-17(3)27/h16,18-21H,5-15H2,1-4H3,(H,29,30) |
| Smiles | CC(C)C(=O)OCC1(CCCC2(C1CCC34C2CCC(C3)C(C4)COC(=O)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veronicastrum Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients