(+)-2-Northalrugosine
PubChem CID: 13890733
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| Compound Synonyms | (+)-2-northalrugosine, CHEMBL449198 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,14R)-9,20,25-trimethoxy-30-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-21-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C36H38N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPIWCSVVIJIYRD-IZLXSDGUSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.071 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.72 |
| Compound Name | (+)-2-Northalrugosine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 594.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.430925963636366 |
| Inchi | InChI=1S/C36H38N2O6/c1-38-14-12-23-18-30(41-3)32-20-26(23)28(38)16-21-5-8-25(9-6-21)43-31-17-22(7-10-29(31)40-2)15-27-34-24(11-13-37-27)19-33(42-4)35(39)36(34)44-32/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3/t27-,28+/m1/s1 |
| Smiles | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6)OC)O)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pycnarrhena Ozantha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stephania Erecta (Plant) Rel Props:Source_db:cmaup_ingredients