(12R,13R,16S)-4'-methoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohex-4-ene]-1',3',11-trione
PubChem CID: 137636306
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4064220 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,13R,16S)-4'-methoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohex-4-ene]-1',3',11-trione |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QLSDMNALMSHELG-NRJQMVOHSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.28 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.344 |
| Compound Name | (12R,13R,16S)-4'-methoxy-5,5-dimethylspiro[6,14,17-trioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2(7),3,8-tetraene-13,6'-cyclohex-4-ene]-1',3',11-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7203524482758636 |
| Inchi | InChI=1S/C22H20O7/c1-21(2)7-6-11-14(29-21)5-4-12-19(25)18-16(28-20(11)12)10-27-22(18)9-15(26-3)13(23)8-17(22)24/h4-7,9,16,18H,8,10H2,1-3H3/t16-,18+,22+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4CO[C@@]5([C@@H]4C3=O)C=C(C(=O)CC5=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients