[(1R,2S,4S,5S,9R,10S,12R,13R,14S)-5-(hydroxymethyl)-5,9,13-trimethyl-2-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate
PubChem CID: 102239718
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,12R,13R,14S)-5-(hydroxymethyl)-5,9,13-trimethyl-2-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TVYLISALUXYSMF-IQIQPHJESA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -4.25 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.727 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,12R,13R,14S)-5-(hydroxymethyl)-5,9,13-trimethyl-2-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6379681999999995 |
| Inchi | InChI=1S/C22H34O3/c1-13(24)25-18-9-16-19(2,12-23)6-5-7-20(16,3)17-8-14-15-10-22(17,18)11-21(14,15)4/h14-18,23H,5-12H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@@](CCC[C@]2([C@H]3[C@]14C[C@H]5[C@@H](C3)[C@]5(C4)C)C)(C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Claviculata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isoplexis Chalcantha (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pterocaulon Polystachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Sideritis Argosphacelus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sideritis Lotsyi (Plant) Rel Props:Source_db:cmaup_ingredients