Daphnimacropodine C
PubChem CID: 23625869
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| Compound Synonyms | daphnimacropodine C, (1R,6R,10R,13R,14S,17S)-14-methyl-9,20-dioxo-21-oxa-16-azapentacyclo(8.7.5.01,10.02,6.013,17)docos-2-ene-16-carbaldehyde, (1R,6R,10R,13R,14S,17S)-14-methyl-9,20-dioxo-21-oxa-16-azapentacyclo[8.7.5.01,10.02,6.013,17]docos-2-ene-16-carbaldehyde, CHEMBL400966 |
|---|---|
| Topological Polar Surface Area | 63.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,6R,10R,13R,14S,17S)-14-methyl-9,20-dioxo-21-oxa-16-azapentacyclo[8.7.5.01,10.02,6.013,17]docos-2-ene-16-carbaldehyde |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C22H29NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PCJYGKKIPFQGPZ-BIOIKTAESA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Daphnimacropodine C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 371.21 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 371.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.236357400000001 |
| Inchi | InChI=1S/C22H29NO4/c1-14-11-23(13-24)20-16(14)7-9-21-12-27-19(26)8-10-22(20,21)17-4-2-3-15(17)5-6-18(21)25/h4,13-16,20H,2-3,5-12H2,1H3/t14-,15-,16-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1CN([C@H]2[C@@H]1CC[C@@]34[C@@]2(CCC(=O)OC3)C5=CCC[C@@H]5CCC4=O)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients