[(1R,4S,6R,9R,10S,11S,13R)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 15109169
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,4S,6R,9R,10S,11S,13R)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LEKVWCRIJLDOHV-SEWAPFNDSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -4.116 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.255 |
| Compound Name | [(1R,4S,6R,9R,10S,11S,13R)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.117586000000001 |
| Inchi | InChI=1S/C24H34O6/c1-13-20(27)23-10-7-17-21(4,5)18(30-15(3)26)8-9-22(17,6)19(23)16(29-14(2)25)11-24(13,28)12-23/h16-19,28H,1,7-12H2,2-6H3/t16-,17+,18+,19-,22+,23+,24-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@]34[C@H]2[C@H](C[C@](C3)(C(=C)C4=O)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients