Isobrucine N-oxide
PubChem CID: 124079392
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| Compound Synonyms | Isobrucine N-oxide, CHEBI:132662, (3aS,11bS,12S,13aS,14E)-14-(2-hydroxyethylidene)-5,6-dimethoxy-1-oxo-1,2,3,10,11b,12,13,13a-octahydro-9H-1,12-ethano-1lambda(5)-pyrido[1,2,3-lm]pyrrolo[2,3-d]carbazol-9-one |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13S,14E,19S,21S)-14-(2-hydroxyethylidene)-4,5-dimethoxy-16-oxido-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Is Pains | False |
| Molecular Formula | C23H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ICEFLCNOUJCINW-FBUVUDCZSA-N |
| Fcsp3 | 0.5217391304347826 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Isobrucine N-oxide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.184 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2782140000000015 |
| Inchi | InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5-/t15-,20-,22-,23+,25?/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H](/C(=C\CO)/C5)C6=CCC(=O)N2[C@H]46)[O-])OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients