3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid
PubChem CID: 52937578
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| Compound Synonyms | CHEBI:68315, 3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid, Q27136813 |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,10S,12S)-5-hydroxy-4-methoxy-9-azatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6,13-tetraen-12-yl] acetate, 2,2,2-trifluoroacetic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | False |
| Molecular Formula | C20H22F3NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HERFZNMLZYGZDD-CHPYXAQWSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 3.0 |
| Compound Name | 3-O-acetyl-8-O-demethylmaritidine Trifluoroacetic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 429.14 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 429.14 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 429.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8335242000000007 |
| Inchi | InChI=1S/C18H21NO4.C2HF3O2/c1-11(20)23-13-3-4-18-5-6-19(17(18)8-13)10-12-7-15(21)16(22-2)9-14(12)18, 3-2(4,5)1(6)7/h3-4,7,9,13,17,21H,5-6,8,10H2,1-2H3, (H,6,7)/t13-,17+,18+, /m1./s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@]3(CCN2CC4=CC(=C(C=C43)OC)O)C=C1.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