Ambiguine G Nitrile
PubChem CID: 10834980
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ambiguine G Nitrile, (12R,13R,15R)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaene-9-carbonitrile, (12R,13R,15R)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo(13.3.1.05,18.07,17.011,16)nonadeca-1(18),2,4,7(17),9,11(16)-hexaene-9-carbonitrile, MLS005974903, CHEMBL2205090, CHEBI:203453, DTXSID801335151, chloro-pentamethyl-vinyl-[?]carbonitrile, SMR004647648, (5aR,7R,8R)-7-Chloro-8-ethenyl-5,5,8,11,11-pentamethyl-5,5a,6,7,8,11-hexahydro-1H-1-azacyclohepta[mno]aceanthrylene-10-carbonitrile, 213911-41-2 |
|---|---|
| Topological Polar Surface Area | 39.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,13R,15R)-13-chloro-12-ethenyl-8,8,12,19,19-pentamethyl-6-azapentacyclo[13.3.1.05,18.07,17.011,16]nonadeca-1(18),2,4,7(17),9,11(16)-hexaene-9-carbonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C26H27ClN2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFHQOKOLRORURO-KGVVXCLESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -7.58 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.756 |
| Compound Name | Ambiguine G Nitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.186 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.186 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 403.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.433262972413794 |
| Inchi | InChI=1S/C26H27ClN2/c1-7-26(6)17-11-14(13-28)24(2,3)23-22-20(17)16(12-19(26)27)25(4,5)15-9-8-10-18(29-23)21(15)22/h7-11,16,19,29H,1,12H2,2-6H3/t16-,19+,26+/m0/s1 |
| Smiles | C[C@@]1([C@@H](C[C@H]2C3=C1C=C(C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)C#N)Cl)C=C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Annulatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vernonia Guineensis (Plant) Rel Props:Source_db:cmaup_ingredients