methyl (1S,6R,8S,9S)-8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate
PubChem CID: 162882424
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1S,6R,8S,9S)-8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C19H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFOZGBPERPDMNF-RCJHGTSTSA-N |
| Fcsp3 | 0.6842105263157895 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1S,6R,8S,9S)-8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.178 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 331.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2057544 |
| Inchi | InChI=1S/C19H25NO4/c1-12(21)24-16-11-14-9-13(18(22)23-2)10-17-19(14)6-4-8-20(17)7-3-5-15(16)19/h9-10,14-16H,3-8,11H2,1-2H3/t14-,15+,16-,19-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C=C(C=C3[C@]24[C@@H]1CCCN3CCC4)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients