dihydrovittatine Trifluoroacetic acid
PubChem CID: 70697963
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| Compound Synonyms | CHEBI:68304, dihydrovittatine Trifluoroacetic acid, Q27136801 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13S,15R)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-ol, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C18H20F3NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DARMMWHFPMFELE-KFXFNPATSA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 0.0 |
| Compound Name | dihydrovittatine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.129 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| 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 | -2.6298392444444447 |
| Inchi | InChI=1S/C16H19NO3.C2HF3O2/c18-11-1-2-16-3-4-17(15(16)6-11)8-10-5-13-14(7-12(10)16)20-9-19-13, 3-2(4,5)1(6)7/h5,7,11,15,18H,1-4,6,8-9H2, (H,6,7)/t11-,15+,16+, /m1./s1 |
| Smiles | C1C[C@@]23CCN([C@H]2C[C@@H]1O)CC4=CC5=C(C=C34)OCO5.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