Daphmacromine J
PubChem CID: 70690670
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| Compound Synonyms | Daphmacromine J, methyl (1'R,5'S,11'R,12'R)-3'-methyl-9'-oxo-6-propan-2-ylspiro(2,4-dihydropyran-3,15'-3-azatetracyclo(6.5.1.11,5.011,14)pentadec-8(14)-ene)-12'-carboxylate, methyl (1'R,5'S,11'R,12'R)-3'-methyl-9'-oxo-6-propan-2-ylspiro[2,4-dihydropyran-3,15'-3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene]-12'-carboxylate, CHEMBL2062994 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 827.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1'R,5'S,11'R,12'R)-3'-methyl-9'-oxo-6-propan-2-ylspiro[2,4-dihydropyran-3,15'-3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene]-12'-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H33NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZJZQFLMLDVBRN-CTUXSOIKSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.228 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.621 |
| Compound Name | Daphmacromine J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.523992200000001 |
| Inchi | InChI=1S/C24H33NO4/c1-14(2)20-7-8-23(13-29-20)15-5-6-16-19(26)9-17-18(22(27)28-4)10-24(23,21(16)17)12-25(3)11-15/h7,14-15,17-18H,5-6,8-13H2,1-4H3/t15-,17-,18-,23?,24-/m1/s1 |
| Smiles | CC(C)C1=CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5CC4=O)C(=O)OC)CN(C3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients