daphnimacropodine B
PubChem CID: 23625868
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| Compound Synonyms | daphnimacropodine B, 3-((1R,6R,10R,13R,14S,17S)-16-Formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo(8.7.0.0,.0,)heptadec-2-en-1-yl)propanoate, 3-((1R,6R,10R,13R,14S,17S)-16-formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo(8.7.0.02,6.013,17)heptadec-2-en-1-yl)propanoic acid, 3-[(1R,6R,10R,13R,14S,17S)-16-Formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.0,.0,]heptadec-2-en-1-yl]propanoate, 3-[(1R,6R,10R,13R,14S,17S)-16-formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.02,6.013,17]heptadec-2-en-1-yl]propanoic acid, CHEMBL398260 |
|---|---|
| Topological Polar Surface Area | 94.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1R,6R,10R,13R,14S,17S)-16-formyl-10-(hydroxymethyl)-14-methyl-9-oxo-16-azatetracyclo[8.7.0.02,6.013,17]heptadec-2-en-1-yl]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QRJZOBVZBAQMAH-BIOIKTAESA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 4.0 |
| Compound Name | daphnimacropodine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.939150400000001 |
| Inchi | InChI=1S/C22H31NO5/c1-14-11-23(13-25)20-16(14)7-9-21(12-24)18(26)6-5-15-3-2-4-17(15)22(20,21)10-8-19(27)28/h4,13-16,20,24H,2-3,5-12H2,1H3,(H,27,28)/t14-,15-,16-,20+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1CN([C@H]2[C@@H]1CC[C@@]3([C@]2(C4=CCC[C@@H]4CCC3=O)CCC(=O)O)CO)C=O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients