N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide

• ChemBase ID: 155836
• Molecular Formular: C37H60N4O16
• Molecular Mass: 816.8895
• Monoisotopic Mass: 816.40043186
• SMILES: CCCCCCCCCCC/C=C\C(=O)NC1C(C(C(OC1OC1C(C(C(C(O1)CO)O)O)NC(=O)C)CC(C1C(C(C(O1)n1ccc(=O)[nH]c1=O)O)O)O)O)O
• Canonical SMILES: CCCCCCCCCCC/C=C\C(=O)NC1C(OC(C(C1O)O)CC(C1OC(C(C1O)O)n1ccc(=O)[nH]c1=O)O)OC1OC(CO)C(C(C1NC(=O)C)O)O
• InChI: InChI=1S/C37H60N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(2)43)29(49)28(48)22(18-42)55-35)17-20(44)33-31(51)32(52)34(56-33)41-16-15-24(46)40-37(41)53/h13-16,20-22,25-36,42,44,47-52H,3-12,17-18H2,1-2H3,(H,38,43)(H,39,45)(H,40,46,53)
• InChIKey: MMDMXWRRAOLMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-{2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide
• IUPAC Traditional name: N-(6-{2-[5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl}-2-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl)tetradec-2-enamide
• Synonyms: Tunicamycin A2 homolog; 衣霉素 A2 同系物

Database IDs

• CAS Number: 76544-45-1
• PubChem SID: 162249974
• PubChem CID: 71312228

CALCULATED PROPERTIES

• Acid pKa: 9.698712
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -1.4679118
• LogD (pH = 7.4): -1.4699223
• Log P: -1.4677689
• Molar Refractivity: 195.7104 cm^3
• Polarizability: 78.46738 Å^3
• Polar Surface Area: 306.37 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ~90% (HPLC)
• Empirical Formula (Hill Notation): C37H60N4O16