Dechloroacutumidine
PubChem CID: 636816
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| Compound Synonyms | Dechloroacutumidine, (1S,4'S,6S,10S)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione, rel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro[10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent[3]ene]-2',6(7H)-dione, (1S,4'S,6S,10S)-4'-hydroxy-3',4,5-trimethoxyspiro(7-azatricyclo(4.3.3.01,6)dodec-4-ene-10,5'-cyclopent-2-ene)-1',3-dione, rel-(1R,3aR,5'R,7aR)-5'-hydroxy-4,4',5-trimethoxy-2,3-dihydro-2'H-spiro(10-aza-3a,7a-(epiminoethano)indene-1,1'-cyclopent(3)ene)-2',6(7H)-dione |
|---|---|
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4'S,6S,10S)-4'-hydroxy-3',4,5-trimethoxyspiro[7-azatricyclo[4.3.3.01,6]dodec-4-ene-10,5'-cyclopent-2-ene]-1',3-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C18H23NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFKKBSSDRFHMPA-BZZMCLGOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.433 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.161 |
| Compound Name | Dechloroacutumidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 349.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0899746000000001 |
| Inchi | InChI=1S/C18H23NO6/c1-23-11-8-12(21)17(14(11)22)4-5-18-15(25-3)13(24-2)10(20)9-16(17,18)6-7-19-18/h8,14,19,22H,4-7,9H2,1-3H3/t14-,16+,17-,18-/m1/s1 |
| Smiles | COC1=CC(=O)[C@@]2([C@@H]1O)CC[C@@]34[C@@]2(CCN3)CC(=O)C(=C4OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients