norgalanthamine Trifluoroacetic acid
PubChem CID: 70697980
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| Compound Synonyms | norgalanthamine Trifluoroacetic acid, CHEBI:68305, Q27136802 |
|---|---|
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,14R)-9-methoxy-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 | C18H20F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKROJJLKVZAERI-OYAYLOLSSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Compound Name | norgalanthamine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.129 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 387.129 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 387.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2740392444444444 |
| Inchi | InChI=1S/C16H19NO3.C2HF3O2/c1-19-12-3-2-10-9-17-7-6-16-5-4-11(18)8-13(16)20-15(12)14(10)16, 3-2(4,5)1(6)7/h2-5,11,13,17-18H,6-9H2,1H3, (H,6,7)/t11-,13-,16-, /m0./s1 |
| Smiles | COC1=C2C3=C(CNCC[C@]34C=C[C@@H](C[C@@H]4O2)O)C=C1.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