bulbisine Trifluoroacetic acid
PubChem CID: 70697978
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| Compound Synonyms | bulbisine Trifluoroacetic acid, CHEBI:68306, Q27136804 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,17R)-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C19H22F3NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GKYNBKUEZVMORG-JJTLMRPKSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 1.0 |
| Compound Name | bulbisine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 433.135 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 433.135 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 433.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1964498000000012 |
| Inchi | InChI=1S/C17H21NO5.C2HF3O2/c1-21-14-9-7-18-5-4-17(13(18)3-2-11(19)16(17)20)10(9)6-12-15(14)23-8-22-12, 3-2(4,5)1(6)7/h6,11,13,16,19-20H,2-5,7-8H2,1H3, (H,6,7)/t11-,13+,16-,17-, /m0./s1 |
| Smiles | COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)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