Ephedradine A
PubChem CID: 126326
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| Compound Synonyms | Ephedradine A, Orantine, 71461-13-7, J1E0LYG58A, 4H-1,16-Etheno-5,15-(propaniminoethano)furo(3,4-l)(1,5,10)triazacyclohexadecine-4,21-dione, 3,3a,6,7,8,9,10,11,12,13,14,15-dodecahydro-3-(4-hydroxyphenyl)-, (3R,3aR,15S)-, CCRIS 3986, UNII-J1E0LYG58A, orantin, (-)-ORANTINE, DTXSID501031984, Q27281023 |
|---|---|
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (11S,17R,18R)-17-(4-hydroxyphenyl)-16-oxa-1,6,10,23-tetrazatetracyclo[9.8.6.212,15.014,18]heptacosa-12,14,26-triene-19,24-dione |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C28H36N4O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASCIWXOCZAWSON-RNJDCESWSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.369 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.261 |
| Compound Name | Ephedradine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.274 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.101810666666668 |
| Inchi | InChI=1S/C28H36N4O4/c33-21-8-5-19(6-9-21)27-26-22-17-20(7-10-24(22)36-27)23-18-25(34)31-14-4-16-32(28(26)35)15-2-1-11-29-12-3-13-30-23/h5-10,17,23,26-27,29-30,33H,1-4,11-16,18H2,(H,31,34)/t23-,26+,27-/m0/s1 |
| Smiles | C1CCN2CCCNC(=O)C[C@@H](C3=CC4=C(C=C3)O[C@H]([C@@H]4C2=O)C5=CC=C(C=C5)O)NCCCNC1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all