1-O-acetylbulbisine Trifluoroacetic acid
PubChem CID: 70698016
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| Compound Synonyms | CHEBI:68317, 1-O-acetylbulbisine Trifluoroacetic acid, Q27136815 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,13R,16S,17R)-16-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-17-yl] acetate, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Is Pains | False |
| Molecular Formula | C21H24F3NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PHKPVEVVOAOZGO-QCAFIXIBSA-N |
| Fcsp3 | 0.6190476190476191 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 1-O-acetylbulbisine Trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 475.145 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 475.145 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 475.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6770246545454555 |
| Inchi | InChI=1S/C19H23NO6.C2HF3O2/c1-10(21)26-18-13(22)3-4-15-19(18)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14, 3-2(4,5)1(6)7/h7,13,15,18,22H,3-6,8-9H2,1-2H3, (H,6,7)/t13-,15+,18-,19-, /m0./s1 |
| Smiles | CC(=O)O[C@H]1[C@H](CC[C@@H]2[C@@]13CCN2CC4=C(C5=C(C=C34)OCO5)OC)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