(1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde
PubChem CID: 122179183
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| Compound Synonyms | CHEMBL3581902 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde, chloride |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C20H22Cl2N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNFFSTYKCXKGEB-JSUSHCSPSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1R,11S,12E,17S)-14-(chloromethyl)-12-ethylidene-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carbaldehyde, chloride |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.111 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 376.111 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 377.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.423653000000001 |
| Inchi | InChI=1S/C20H21ClN2O.ClH/c1-2-13-10-23(12-21)8-7-20-16-5-3-4-6-17(16)22-19(20)15(11-24)14(13)9-18(20)23, /h2-6,11,14,18H,7-10,12H2,1H3, 1H/b13-2-, /t14-,18-,20+,23?, /m0./s1 |
| Smiles | C/C=C\1/C[N+]2(CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C=O)CCl.[Cl-] |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients