powelline Trifluoroacetic acid
PubChem CID: 70697988
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| Compound Synonyms | powelline Trifluoroacetic acid, CHEBI:68312, Q27136810 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,15R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-ol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C19H20F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYQNCTKRDNOEKZ-NKDGEMLNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 1.0 |
| Compound Name | powelline Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.124 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 415.124 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 415.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6316602482758626 |
| Inchi | InChI=1S/C17H19NO4.C2HF3O2/c1-20-15-11-8-18-5-4-17(3-2-10(19)6-14(17)18)12(11)7-13-16(15)22-9-21-13, 3-2(4,5)1(6)7/h2-3,7,10,14,19H,4-6,8-9H2,1H3, (H,6,7)/t10-,14+,17+, /m0./s1 |
| Smiles | COC1=C2CN3CC[C@@]4([C@H]3C[C@H](C=C4)O)C2=CC5=C1OCO5.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