CID 15834303
PubChem CID: 15834303
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CHGSKJMRTUWQRQ-JTAQILMUSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.182 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.922 |
| Compound Name | CID 15834303 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6461062000000024 |
| Inchi | InChI=1S/C23H32O8/c1-13(24)30-21(4)17(25)15-16-19(2,18(26)29-15)7-6-8-20(16,3)23(21)10-9-22(31-23)11-14(27-5)28-12-22/h14-16H,6-12H2,1-5H3/t14-,15+,16+,19+,20+,21+,22-,23+/m1/s1 |
| Smiles | CC(=O)O[C@]1(C(=O)[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@@]5(O4)C[C@@H](OC5)OC)C)(C(=O)O2)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Persicus (Plant) Rel Props:Source_db:cmaup_ingredients