(E)-2-[(7R,9S)-9-Hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal
PubChem CID: 11969719
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| Compound Synonyms | NSC614739, (E)-2-[(7R,9S)-9-Hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal, CHEBI:141877, NSC-614739 |
|---|---|
| Topological Polar Surface Area | 45.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (E)-2-[(7R,9S)-9-hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGSDYQBPJKYJCT-UZMQUIQSSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.12 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.676 |
| Compound Name | (E)-2-[(7R,9S)-9-Hydroxy-4-methyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl]but-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3829287999999997 |
| Inchi | InChI=1S/C20H24N2O2/c1-3-13(12-23)14-10-18-20-16(8-9-21(18)2)15-6-4-5-7-17(15)22(20)19(24)11-14/h3-7,12,14,18-19,24H,8-11H2,1-2H3/b13-3-/t14-,18?,19+/m1/s1 |
| Smiles | C/C=C(/C=O)\[C@H]1C[C@@H](N2C3=CC=CC=C3C4=C2C(C1)N(CC4)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Camptoneura (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Strychnos Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Strychnos Vanprukii (Plant) Rel Props:Source_db:cmaup_ingredients