ambiguine H cation
PubChem CID: 171037387
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| Compound Synonyms | ambiguine H cation, ambiguine H(1+), (+)-ambiguine H(1+), CHEBI:229756, (6aS,9R,10R,10aS)-9-ethenyl-6,6,9-trimethyl-1-(2-methylbut-3-en-2-yl)-N-methylidyne-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indol-10-aminium |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,4R,7S)-4-ethenyl-4,8,8-trimethyl-15-(2-methylbut-3-en-2-yl)-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-3-yl]-methylidyneazanium |
| Prediction Hob | 1.0 |
| Xlogp | 7.1 |
| Molecular Formula | C26H33N2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQWAKTWJWYLNME-CSOFANMDSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.955 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.241 |
| Compound Name | ambiguine H cation |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.264 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 373.264 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 373.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.662653942857144 |
| Inchi | InChI=1S/C26H33N2/c1-9-24(3,4)22-21-19-16(12-11-13-18(19)28-22)25(5,6)17-14-15-26(7,10-2)23(27-8)20(17)21/h8-13,17,20,23,28H,1-2,14-15H2,3-7H3/q+1/t17-,20-,23+,26-/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@H]([C@H]1[N+]#C)C3=C(NC4=CC=CC(=C43)C2(C)C)C(C)(C)C=C)C=C |
| Nring | 4.0 |
| 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