4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid

• ChemBase ID: 193964
• Molecular Formular: C26H42N2O10S
• Molecular Mass: 574.68408
• Monoisotopic Mass: 574.25601655
• SMILES: S(=O)(=O)(O)O.c1(c(ccc(c1)CCN(O)CCCCCCCCN(CCc1cc(c(cc1)O)CO)O)O)CO
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(CCN(CCCCCCCCN(CCc2ccc(c(c2)CO)O)O)O)ccc1O
• InChI: InChI=1S/C26H40N2O6.H2O4S/c29-19-23-17-21(7-9-25(23)31)11-15-27(33)13-5-3-1-2-4-6-14-28(34)16-12-22-8-10-26(32)24(18-22)20-30;1-5(2,3)4/h7-10,17-18,29-34H,1-6,11-16,19-20H2;(H2,1,2,3,4)
• InChIKey: FEKBJOXAUFDUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid
• IUPAC Traditional name: 4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid

Database IDs

• PubChem SID: 164249874
• PubChem CID: 52993784

CALCULATED PROPERTIES

• Acid pKa: 9.8489485
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 2.8981357
• LogD (pH = 7.4): 2.9172578
• Log P: 2.919058
• Molar Refractivity: 135.1898 cm^3
• Polarizability: 52.280113 Å^3
• Polar Surface Area: 127.86 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Derivatives & analogs of Natural Compounds