(4aS,5R,10bR)-(+)-siculine Trifluoroacetic acid
PubChem CID: 52937476
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| Compound Synonyms | (4aS,5R,10bR)-(+)-siculine Trifluoroacetic acid, CHEBI:68302, Q27136799 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,10S,12R)-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraene-5,12-diol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H20F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFJLZIQVVCYAFR-SMUSPENPSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4aS,5R,10bR)-(+)-siculine 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 | -2.3622392444444444 |
| Inchi | InChI=1S/C16H19NO3.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/h2-3,6,8,11,15,18-19H,4-5,7,9H2,1H3, (H,6,7)/t11-,15-,16-, /m0./s1 |
| Smiles | COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@H](C=C4)O)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