(4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}valeric acid
PubChem CID: 44205804
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| Compound Synonyms | icas#9, 1173933-40-8, CHEBI:79028, DTXSID401119218, (4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}valeric acid, Q27148102, (4R)-4-[[3,6-Dideoxy-4-O-(1H-indol-3-ylcarbonyl)-I+/--L-arabino-hexopyranosyl]oxy]pentanoic acid, (4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}pentanoic acid |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R)-4-[(2R,3R,5R,6S)-3-hydroxy-5-(1H-indole-3-carbonyloxy)-6-methyloxan-2-yl]oxypentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H25NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GIZBXORWWXIWKX-VEZRURDRSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.462 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.165 |
| Compound Name | (4R)-4-{[3,6-dideoxy-4-O-(1H-indol-3-ylcarbonyl)-alpha-L-arabino-hexopyranosyl]oxy}valeric acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 391.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.163 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 391.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.280761142857143 |
| Inchi | InChI=1S/C20H25NO7/c1-11(7-8-18(23)24)26-20-16(22)9-17(12(2)27-20)28-19(25)14-10-21-15-6-4-3-5-13(14)15/h3-6,10-12,16-17,20-22H,7-9H2,1-2H3,(H,23,24)/t11-,12+,16-,17-,20-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients