3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-({1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl}imino)ethoxy]-1-({1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl}imino)butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate

• ChemBase ID: 192212
• Molecular Formular: C28H46N8O10
• Molecular Mass: 654.71244
• Monoisotopic Mass: 654.33368971
• SMILES: C1(C(C(OC(C1O)CO)OC(/C=N\C12CN3CN(CN(C3)C2)C1)C(OC(/C=N/C12CN3CN(CN(C3)C1)C2)O)CO)O)OC(=O)C
• Canonical SMILES: OCC(C(OC1OC(CO)C(C(C1O)OC(=O)C)O)/C=N\C12CN3CN(C2)CN(C1)C3)OC(/C=N/C12CN3CN(C2)CN(C1)C3)O
• InChI: InChI=1S/C28H46N8O10/c1-18(39)43-25-23(41)21(5-38)46-26(24(25)42)45-19(2-29-27-6-31-12-32(7-27)14-33(8-27)13-31)20(4-37)44-22(40)3-30-28-9-34-15-35(10-28)17-36(11-28)16-34/h2-3,19-26,37-38,40-42H,4-17H2,1H3/b29-2-,30-3+
• InChIKey: AFPHHKINLXQCOG-KUJOVXEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-({1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}imino)ethoxy]-1-({1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-yl}imino)butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate
• IUPAC Traditional name: 3,5-dihydroxy-2-{[(1Z)-4-hydroxy-3-[(2E)-1-hydroxy-2-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-ylimino}ethoxy]-1-{1,3,5-triazatricyclo[3.3.1.1^3,^7]decan-7-ylimino}butan-2-yl]oxy}-6-(hydroxymethyl)oxan-4-yl acetate

Database IDs

• PubChem SID: 164248122
• PubChem CID: 4310442

CALCULATED PROPERTIES

• Acid pKa: 11.509518
• H Acceptors: 17
• H Donor: 5
• LogD (pH = 5.5): -5.0815964
• LogD (pH = 7.4): -3.8159106
• Log P: -3.7805772
• Molar Refractivity: 156.279 cm^3
• Polarizability: 64.0083 Å^3
• Polar Surface Area: 199.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Polymer
• Classification: Rare Derivatives of Natural Compounds