Daphmacromine I
PubChem CID: 70692817
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| Compound Synonyms | Daphmacromine I, methyl (1'R,5'S,11'R,12'R)-6-ethyl-3'-methyl-9'-oxospiro(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)-6-ethyl-3'-methyl-9'-oxospiro[2,4-dihydropyran-3,15'-3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene]-12'-carboxylate, CHEMBL2062993 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1'R,5'S,11'R,12'R)-6-ethyl-3'-methyl-9'-oxospiro[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 | 1.9 |
| Molecular Formula | C23H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTUJKBUHRNZPHE-JBQDNCEHSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.801 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.706 |
| Compound Name | Daphmacromine I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.229124800000001 |
| Inchi | InChI=1S/C23H31NO4/c1-4-15-7-8-22(13-28-15)14-5-6-16-19(25)9-17-18(21(26)27-3)10-23(22,20(16)17)12-24(2)11-14/h7,14,17-18H,4-6,8-13H2,1-3H3/t14-,17-,18-,22?,23-/m1/s1 |
| Smiles | CCC1=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