[(1S,2R,4R,8S,9R,10S,13S,16R)-8,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162988120
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| Topological Polar Surface Area | 83.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4R,8S,9R,10S,13S,16R)-8,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IPTUSEAMRPZHOU-PUFYUQCQSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.145 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.145 |
| Compound Name | [(1S,2R,4R,8S,9R,10S,13S,16R)-8,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.692856600000001 |
| Inchi | InChI=1S/C22H32O5/c1-11-13-6-7-14-21(5)15(20(3,4)9-8-16(21)24)10-17(27-12(2)23)22(14,18(11)25)19(13)26/h13-17,19,24,26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17+,19+,21-,22-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2[C@]([C@H]3[C@]14[C@@H]([C@@H](CC3)C(=C)C4=O)O)([C@H](CCC2(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients