2-O-acetylcrinamabine Trifluoroacetic acid
PubChem CID: 70697941
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| Compound Synonyms | CHEBI:68314, 2-O-acetylcrinamabine Trifluoroacetic acid, Q27136812 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,13S,16S,17R)-13,17-dihydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C20H22F3NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBNKNPJYMOTYPO-RQOHTHCISA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 2.0 |
| Compound Name | 2-O-acetylcrinamabine Trifluoroacetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 461.13 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 461.13 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 461.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.194061800000001 |
| Inchi | InChI=1S/C18H21NO6.C2HF3O2/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14, 3-2(4,5)1(6)7/h6-7,13,16,21-22H,2-5,8-9H2,1H3, (H,6,7)/t13-,16-,17+,18-, /m0./s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@]3([C@H]1O)CCN2CC4=CC5=C(C=C34)OCO5)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