N-[(3S,4R,5S,6R)-5-{[(2R,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-4-{[(2R,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase ID: 4071
• Molecular Formular: C52H88N2O40
• Molecular Mass: 1381.24452
• Monoisotopic Mass: 1380.49133563
• SMILES: CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O[C@H]3O[C@@H](CO[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H]4O)[C@H](O)[C@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@@H]2NC(=O)C)[C@@H]1O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)OC[C@@H]([C@H]2O)NC(=O)C)[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CO[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@@H](CO)[C@@H]([C@H]([C@@H]2O)O)O)O)[C@@H]([C@@H]([C@@H]1O)O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O)O)O)O)O)NC(=O)C
• InChI: InChI=1S/C52H88N2O40/c1-12(62)53-14-10-80-20(8-60)40(24(14)64)89-46-23(54-13(2)63)31(71)41(21(9-61)87-46)90-50-39(79)43(30(70)22(88-50)11-81-47-38(78)42(29(69)19(7-59)82-47)91-48-36(76)32(72)25(65)15(3-55)83-48)92-51-45(35(75)28(68)17(5-57)85-51)94-52-44(34(74)27(67)18(6-58)86-52)93-49-37(77)33(73)26(66)16(4-56)84-49/h14-52,55-61,64-79H,3-11H2,1-2H3,(H,53,62)(H,54,63)/t14-,15-,16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47-,48+,49+,50+,51+,52+/m0/s1
• InChIKey: JGGLZQUGOKVDGS-VYTIMWRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R,5S,6R)-5-{[(2R,3S,4S,5S,6S)-5-{[(2R,3S,4S,5S,6S)-4-{[(2R,3R,4R,5R,6S)-3-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,5-dihydroxyoxan-2-yl]oxy}-3-acetamido-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC Traditional name: @aspartate semialdehyde
• Synonyms: Aspartate Semialdehyde

Database IDs

• PubChem SID: 46505846; 160967505
• PubChem CID: 46936991

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.556896
• H Acceptors: 40
• H Donor: 25
• LogD (pH = 5.5): -15.5402355
• LogD (pH = 7.4): -15.540264
• Log P: -15.5402355
• Molar Refractivity: 283.9892 cm^3
• Polarizability: 119.62608 Å^3
• Polar Surface Area: 661.94 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: -2.22
• LOG S: -0.72
• Solubility (Water): 2.62e+02 g/l

DETAILS

DrugBank - DB04498

Drug information: experimental