CID 21578059
PubChem CID: 21578059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 65.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZPBUNQOXRUEEE-JQYWCJBQSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -3.035 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.76 |
| Compound Name | CID 21578059 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0118876000000006 |
| Inchi | InChI=1S/C21H34O5/c1-13-15(22)16(23)17-18(2,3)7-6-8-19(17,4)21(13)10-9-20(26-21)11-14(24-5)25-12-20/h13-14,16-17,23H,6-12H2,1-5H3/t13-,14+,16-,17+,19+,20+,21-/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@H]([C@@H]2[C@@]([C@@]13CC[C@]4(O3)C[C@H](OC4)OC)(CCCC2(C)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients