Curan-17-al, 2,16,19,20-tetradehydro-, (19E)-
PubChem CID: 5581319
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| Compound Synonyms | Norfluorocurarine, 6880-54-2, (19E)-2,16,19,20-Tetradehydrocuran-17-al, Curan-17-al, 2,16,19,20-tetradehydro-, (19E)-, (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde, ST069303, SCHEMBL5969356, DTXSID201346469, AKOS003673400, CCG-208365, FS-9467, (11S,17S,1R)-12-ethylidene-8,14-diazapentacyclo[9.5.2.0<1,9>.0<2,7>.0<14,17>]o ctadeca-2,4,6,9-tetraene-10-carbaldehyde, SR-05000002298, SR-05000002298-2 |
|---|---|
| Topological Polar Surface Area | 32.299 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H20N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFUITWPFKLGEQA-UQZDHWHBSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.916 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.845 |
| Compound Name | Curan-17-al, 2,16,19,20-tetradehydro-, (19E)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.158 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0359865818181824 |
| Inchi | InChI=1S/C19H20N2O/c1-2-12-10-21-8-7-19-15-5-3-4-6-16(15)20-18(19)14(11-22)13(12)9-17(19)21/h2-6,11,13,17,20H,7-10H2,1H3/b12-2-/t13-,17-,19+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ochrosia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Dolichothyrsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Youngia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients