crinamabine Trifluoroacetic acid
PubChem CID: 70697996
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| Compound Synonyms | crinamabine Trifluoroacetic acid, CHEBI:68313, Q27136811 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,13S,16S,17R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-13,16,17-triol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H20F3NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBPSZAPZJVBEAU-CHIYLFTISA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 0.0 |
| Compound Name | crinamabine Trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.119 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 419.119 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 419.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7143858482758618 |
| Inchi | InChI=1S/C16H19NO5.C2HF3O2/c18-11-1-2-16(20)15(14(11)19)3-4-17(16)7-9-5-12-13(6-10(9)15)22-8-21-12, 3-2(4,5)1(6)7/h5-6,11,14,18-20H,1-4,7-8H2, (H,6,7)/t11-,14-,15+,16-, /m0./s1 |
| Smiles | C1C[C@@]2([C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)O)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