Daphmacromine A
PubChem CID: 70686504
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| Compound Synonyms | Daphmacromine A, Ethyl (1'r,3S,5's,6S,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro(oxane-3,15'-tetracyclo(6.5.1.1,.0,)pentadecan)-8'(14')-ene-12'-carboxylic acid, Ethyl (1'r,3S,5's,6S,11'r,12'r)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1,.0,]pentadecan]-8'(14')-ene-12'-carboxylic acid, ethyl (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, ethyl (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, CHEMBL2062985 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | ethyl (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 | 2.0 |
| Molecular Formula | C25H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJVZDJRKHRBYPE-PQMYCUNRSA-N |
| Fcsp3 | 0.84 |
| Logs | -4.224 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.264 |
| Compound Name | Daphmacromine A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 431.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 431.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.414252600000001 |
| Inchi | InChI=1S/C25H37NO5/c1-5-25(29-4)10-9-23(15-31-25)16-7-8-17-20(27)11-18-19(22(28)30-6-2)12-24(23,21(17)18)14-26(3)13-16/h16,18-19H,5-15H2,1-4H3/t16-,18-,19-,23?,24-,25-/m1/s1 |
| Smiles | CC[C@@]1(CCC2(CO1)[C@@H]3CCC4=C5[C@@]2(C[C@H]([C@H]5CC4=O)C(=O)OCC)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