8-O-demethyloxomaritidine Trifluoroacetic acid
PubChem CID: 70698013
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| Compound Synonyms | 8-O-demethyloxomaritidine Trifluoroacetic acid, CHEBI:68319, Q27136817 |
|---|---|
| Topological Polar Surface Area | 87.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,10S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-one, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H18F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNFVRWLADFLNAL-MOGJOVFKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 8-O-demethyloxomaritidine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.114 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 385.114 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 385.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2930400444444445 |
| Inchi | InChI=1S/C16H17NO3.C2HF3O2/c1-20-14-8-12-10(6-13(14)19)9-17-5-4-16(12)3-2-11(18)7-15(16)17, 3-2(4,5)1(6)7/h2-3,6,8,15,19H,4-5,7,9H2,1H3, (H,6,7)/t15-,16-, /m0./s1 |
| Smiles | COC1=C(C=C2CN3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)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