(+)-2'-Norcepharanthine
PubChem CID: 181384
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| Compound Synonyms | (+)-2'-Norcepharanthine, 104386-91-6, DTXSID50146442, 6',12'-Dimethoxy-2-methyl-6,7-[methylenebis(oxy)]-oxyacanthan, CHEMBL505900, DTXCID6068933, SCHEMBL17695597 |
|---|---|
| Topological Polar Surface Area | 70.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (14S,27R)-22,33-dimethoxy-13-methyl-2,5,7,20-tetraoxa-13,28-diazaoctacyclo[25.6.2.216,19.13,10.121,25.04,8.031,35.014,39]nonatriaconta-1(33),3(39),4(8),9,16(38),17,19(37),21,23,25(36),31,34-dodecaene |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C36H36N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKIAZXMDELJIMQ-IZLXSDGUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.906 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.568 |
| Compound Name | (+)-2'-Norcepharanthine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.610426763636364 |
| Inchi | InChI=1S/C36H36N2O6/c1-38-13-11-24-18-33-35(42-20-41-33)36-34(24)28(38)15-21-4-7-25(8-5-21)43-31-16-22(6-9-29(31)39-2)14-27-26-19-32(44-36)30(40-3)17-23(26)10-12-37-27/h4-9,16-19,27-28,37H,10-15,20H2,1-3H3/t27-,28+/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7)OC)O4)OC)OCO3 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stephania Epigaea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients