[(1R,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 101615200
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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 | 598.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEEKIKNDLRNSJD-CSGHFTSRSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.369 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.45 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6568682 |
| Inchi | InChI=1S/C22H34O3/c1-14-11-22-12-16(14)6-7-17(22)21(4)9-5-8-20(3,13-23)18(21)10-19(22)25-15(2)24/h16-19,23H,1,5-13H2,2-4H3/t16-,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](CC3)C(=C)C4)C)(C)CO |
| Nring | 4.0 |
| 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