Ambiguine Q nitrile
PubChem CID: 102263593
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| Compound Synonyms | ambiguine Q nitrile, (12R,15R)-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,15R)-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, (5aR,8R)-5,5,8,11,11-pentamethyl-8-vinyl-5,5a,6,7,8,11-hexahydro-1H-1-azacyclohepta(mno)aceanthrylene-10-carbonitrile, (5aR,8R)-5,5,8,11,11-pentamethyl-8-vinyl-5,5a,6,7,8,11-hexahydro-1H-1-azacyclohepta[mno]aceanthrylene-10-carbonitrile, CHEBI:200344, DTXSID101171211 |
|---|---|
| Topological Polar Surface Area | 39.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (12R,15R)-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 | 6.3 |
| Molecular Formula | C26H28N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBJRBYKJNBYZBT-QLXKLKPCSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -7.57 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.621 |
| Compound Name | Ambiguine Q nitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.225 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.265705942857143 |
| Inchi | InChI=1S/C26H28N2/c1-7-26(6)12-11-17-20-18(26)13-15(14-27)24(2,3)23-22(20)21-16(25(17,4)5)9-8-10-19(21)28-23/h7-10,13,17,28H,1,11-12H2,2-6H3/t17-,26-/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C3=C1C=C(C(C4=C3C5=C(C2(C)C)C=CC=C5N4)(C)C)C#N)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