[(2R,3S,4R,5R,6R)-3,4,6-tris(acetyloxy)-5-[7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamido]oxan-2-yl]methyl acetate

• ChemBase ID: 187604
• Molecular Formular: C29H36N2O12
• Molecular Mass: 604.60234
• Monoisotopic Mass: 604.2268246
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)CCCCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C29H36N2O12/c1-16(32)39-15-22-25(40-17(2)33)26(41-18(3)34)24(29(43-22)42-19(4)35)30-23(36)13-7-5-6-10-14-31-27(37)20-11-8-9-12-21(20)28(31)38/h8-9,11-12,22,24-26,29H,5-7,10,13-15H2,1-4H3,(H,30,36)/t22-,24-,25-,26-,29+/m1/s1
• InChIKey: QNUXZEWIJXLGKZ-JJMUUSAGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6R)-3,4,6-tris(acetyloxy)-5-[7-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)heptanamido]oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4R,5R,6R)-3,4,6-tris(acetyloxy)-5-[7-(1,3-dioxoisoindol-2-yl)heptanamido]oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164243514
• PubChem CID: 16396864

CALCULATED PROPERTIES

• Acid pKa: 12.060643
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0217341
• LogD (pH = 7.4): 1.0217268
• Log P: 1.0217353
• Molar Refractivity: 144.5405 cm^3
• Polarizability: 57.34492 Å^3
• Polar Surface Area: 180.91 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers & Conformers
• Classification: Derivatives & analogs of Natural Compounds