4a-dehydroxycrinamabine Trifluoroacetic acid
PubChem CID: 70697979
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| Compound Synonyms | 4a-dehydroxycrinamabine Trifluoroacetic acid, CHEBI:68303, Q27136800 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,13R,16S,17R)-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 | C18H20F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMXPVDCNAVLQCI-SNCSXGFESA-N |
| Fcsp3 | 0.6111111111111112 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 4a-dehydroxycrinamabine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 403.124 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 403.124 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 403.3 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.105760028571429 |
| Inchi | InChI=1S/C16H19NO4.C2HF3O2/c18-11-1-2-14-16(15(11)19)3-4-17(14)7-9-5-12-13(6-10(9)16)21-8-20-12, 3-2(4,5)1(6)7/h5-6,11,14-15,18-19H,1-4,7-8H2, (H,6,7)/t11-,14+,15-,16-, /m0./s1 |
| Smiles | C1C[C@@H]2[C@@]3(CCN2CC4=CC5=C(C=C43)OCO5)[C@H]([C@H]1O)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