galanthamine Trifluoroacetic acid
PubChem CID: 70698021
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| Compound Synonyms | galanthamine Trifluoroacetic acid, CHEBI:68318, Q27136816 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C19H22F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKIJTRLQTCZBFU-XPSHAMGMSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 1.0 |
| Compound Name | galanthamine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 401.145 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 401.145 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 401.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.644933628571428 |
| Inchi | InChI=1S/C17H21NO3.C2HF3O2/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17, 3-2(4,5)1(6)7/h3-6,12,14,19H,7-10H2,1-2H3, (H,6,7)/t12-,14-,17-, /m0./s1 |
| Smiles | CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O.C(=O)(C(F)(F)F)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients