CID 162899139
PubChem CID: 162899139
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 558.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJCMFIRSMWNKEA-MSEZIRAUSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.521 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.253 |
| Compound Name | CID 162899139 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9043264000000004 |
| Inchi | InChI=1S/C20H32O4/c1-13-14(21)10-15-17(2,3)6-5-7-18(15,4)20(13)9-8-19(24-20)11-16(22)23-12-19/h13,15-16,22H,5-12H2,1-4H3/t13-,15+,16-,18+,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@@H]2[C@@]([C@@]13CC[C@@]4(O3)C[C@@H](OC4)O)(CCCC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients