Daphmacromine E
PubChem CID: 70692816
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| Compound Synonyms | Daphmacromine E, methyl (1R,2'R,5S,11R,12R)-2'-ethyl-2'-methoxy-3-methyl-9-oxospiro(3-azatetracyclo(6.5.1.11,5.011,14)pentadec-8(14)-ene-15,5'-oxane)-12-carboxylate, methyl (1R,2'R,5S,11R,12R)-2'-ethyl-2'-methoxy-3-methyl-9-oxospiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate, CHEMBL2062989 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,2'R,5S,11R,12R)-2'-ethyl-2'-methoxy-3-methyl-9-oxospiro[3-azatetracyclo[6.5.1.11,5.011,14]pentadec-8(14)-ene-15,5'-oxane]-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YZTJRNSTYVZUFL-AGTYROLCSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.66 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.271 |
| Compound Name | Daphmacromine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.166485200000001 |
| Inchi | InChI=1S/C24H35NO5/c1-5-24(29-4)9-8-22(14-30-24)15-6-7-16-19(26)10-17-18(21(27)28-3)11-23(22,20(16)17)13-25(2)12-15/h15,17-18H,5-14H2,1-4H3/t15-,17-,18-,22?,23-,24-/m1/s1 |
| Smiles | CC[C@@]1(CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5CC4=O)C(=O)OC)CN(C3)C)OC |
| 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