[(2R,3S,4S,5R,6R)-6-isothiocyanato-3,4,5-tris(naphthalene-2-carbonyloxy)oxan-2-yl]methyl naphthalene-2-carboxylate

• ChemBase ID: 157402
• Molecular Formular: C51H35NO9S
• Molecular Mass: 837.8899
• Monoisotopic Mass: 837.20325271
• SMILES: c1ccc2cc(ccc2c1)C(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)N=C=S)OC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1)OC(=O)c1ccc2ccccc2c1
• Canonical SMILES: S=C=N[C@@H]1O[C@H](COC(=O)c2ccc3c(c2)cccc3)[C@@H]([C@@H]([C@H]1OC(=O)c1ccc2c(c1)cccc2)OC(=O)c1ccc2c(c1)cccc2)OC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C51H35NO9S/c53-48(39-21-17-31-9-1-5-13-35(31)25-39)57-29-43-44(59-49(54)40-22-18-32-10-2-6-14-36(32)26-40)45(60-50(55)41-23-19-33-11-3-7-15-37(33)27-41)46(47(58-43)52-30-62)61-51(56)42-24-20-34-12-4-8-16-38(34)28-42/h1-28,43-47H,29H2/t43-,44+,45+,46-,47-/m1/s1
• InChIKey: PRONQFJAGNKACV-ABOIGXJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-6-isothiocyanato-3,4,5-tris(naphthalene-2-carbonyloxy)oxan-2-yl]methyl naphthalene-2-carboxylate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-6-isothiocyanato-3,4,5-tris(naphthalene-2-carbonyloxy)oxan-2-yl]methyl naphthalene-2-carboxylate
• Synonyms: 2,3,4,6-Tetra-O-(2-naphthoyl)-β-D-galactopyranosyl isothiocyanate; 2,3,4,6-四-邻-(2-萘甲酰基)-β-D-吡喃半乳糖基异硫氰酸酯

Database IDs

• MDL Number: MFCD09265184
• PubChem SID: 24845767; 162251539
• PubChem CID: 16211080

CALCULATED PROPERTIES

• Acid pKa: 15.040106
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 12.594794
• LogD (pH = 7.4): 12.594794
• Log P: 12.594794
• Molar Refractivity: 234.08 cm^3
• Polarizability: 96.2728 Å^3
• Polar Surface Area: 126.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~90% (HPLC)
• Grade: for derivatization
• Empirical Formula (Hill Notation): C51H35NO9S