Daphnezomine L Methyl Ester
PubChem CID: 46882263
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| Compound Synonyms | Daphnezomine L methyl ester, methyl 3-((1S,2S,7R,10S,13R,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo(8.6.0.02,13.03,7)hexadeca-3,11-dien-2-yl)propanoate, Methyl 3-((1S,2S,7R,10S,13S,14R)-1-methyl-14-(propan-2-yl)-12-azatetracyclo(8.6.0.0,.0,)hexadeca-3,11-dien-2-yl)propanoic acid, methyl 3-[(1S,2S,7R,10S,13R,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-3,11-dien-2-yl]propanoate, Methyl 3-[(1S,2S,7R,10S,13S,14R)-1-methyl-14-(propan-2-yl)-12-azatetracyclo[8.6.0.0,.0,]hexadeca-3,11-dien-2-yl]propanoic acid, CHEMBL1078305 |
|---|---|
| Topological Polar Surface Area | 38.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 3-[(1S,2S,7R,10S,13R,14R)-1-methyl-14-propan-2-yl-12-azatetracyclo[8.6.0.02,13.03,7]hexadeca-3,11-dien-2-yl]propanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C23H35NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CPDMKDOXBXJZGN-QNWULWIJSA-N |
| Fcsp3 | 0.8260869565217391 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Daphnezomine L Methyl Ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 357.267 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4231356 |
| Inchi | InChI=1S/C23H35NO2/c1-15(2)18-10-12-22(3)17-9-8-16-6-5-7-19(16)23(22,21(18)24-14-17)13-11-20(25)26-4/h7,14-18,21H,5-6,8-13H2,1-4H3/t16-,17-,18-,21-,22+,23+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@H]4CCC=C4[C@]2([C@@H]1N=C3)CCC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Subverticillatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erythrina Variegata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Przewalskia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients