Mollisorin B
PubChem CID: 5953497
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MOLLISORIN B, NSC321469, NSC-321469 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCUQHLKAVMLGGV-KSUSISMRSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.085 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.545 |
| Compound Name | Mollisorin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.9222164000000004 |
| Inchi | InChI=1S/C20H26O6/c1-10-6-14(21)7-11(2)9-16(25-19(23)20(5)13(4)26-20)17-12(3)18(22)24-15(17)8-10/h7-8,13-17,21H,3,6,9H2,1-2,4-5H3/b10-8+,11-7- |
| Smiles | CC1C(O1)(C)C(=O)OC2C/C(=C\C(C/C(=C/C3C2C(=C)C(=O)O3)/C)O)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients