Stephamiersine
PubChem CID: 618347
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| Compound Synonyms | Stephamiersine, Epistephamiersine, 52389-15-8, (7S)-8beta,10beta-Epoxy-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one, (1S,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo(8.4.3.18,11.01,10.02,7)octadeca-2(7),3,5-trien-13-one, (1S,8S,10S,11R,12R)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one, CCA38915, (1S,8S,10S,11R,12S)-3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one, 52309-76-9 |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4,11,12-tetramethoxy-17-methyl-18-oxa-17-azapentacyclo[8.4.3.18,11.01,10.02,7]octadeca-2(7),3,5-trien-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Is Pains | False |
| Molecular Formula | C21H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UTTZNWQGZHNUIG-UHFFFAOYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Stephamiersine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 389.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 389.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6783490285714286 |
| Inchi | InChI=1S/C21H27NO6/c1-22-9-8-19-10-13(23)18(26-4)21(27-5)20(19,22)11-15(28-21)12-6-7-14(24-2)17(25-3)16(12)19/h6-7,15,18H,8-11H2,1-5H3 |
| Smiles | CN1CCC23C14CC(C5=C2C(=C(C=C5)OC)OC)OC4(C(C(=O)C3)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all