(-)-3-O-Acetylspectaline
PubChem CID: 10474155
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| Compound Synonyms | (-)-3-O-acetylspectaline, Lassbio-767 free base, N6XK6QHP8K, UNII-N6XK6QHP8K, (2R,3R,6S)-2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl acetate, 2-Methyl-6-(13-oxotetradecyl)piperidin-3-yl acetate, (2R,3R,6S)-, 14-((2S,5R,6R)-5-(Acetyloxy)-6-methyl-2-piperidinyl)-2-tetradecanone, 2-Tetradecanone, 14-((2S,5R,6R)-5-(acetyloxy)-6-methyl-2-piperidinyl)-, 709046-67-3, 3-O-acetylspectaline, ((2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl) acetate, [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate, CHEMBL251644 |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P05979 |
| Iupac Name | [(2R,3R,6S)-2-methyl-6-(13-oxotetradecyl)piperidin-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C22H41NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRKWDKCSHJWJST-BAGYTPMASA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -5.312 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.104 |
| Compound Name | (-)-3-O-Acetylspectaline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 367.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.309 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 367.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.782958799999999 |
| Inchi | InChI=1S/C22H41NO3/c1-18(24)14-12-10-8-6-4-5-7-9-11-13-15-21-16-17-22(19(2)23-21)26-20(3)25/h19,21-23H,4-17H2,1-3H3/t19-,21+,22-/m1/s1 |
| Smiles | C[C@@H]1[C@@H](CC[C@@H](N1)CCCCCCCCCCCCC(=O)C)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Senna Spectabilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all