(2E)-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)-14-methylpentadec-2-enamide

• ChemBase ID: 132226
• Molecular Formular: C39H64N4O16
• Molecular Mass: 844.94266
• Monoisotopic Mass: 844.43173199
• SMILES: CC(C)CCCCCCCCCC/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: OCC1OC(OC2OC(CC(C3OC(C(C3O)O)n3ccc(=O)[nH]c3=O)O)C(C(C2NC(=O)/C=C/CCCCCCCCCCC(C)C)O)O)C(C(C1O)O)NC(=O)C
• InChI: InChI=1S/C39H64N4O16/c1-20(2)14-12-10-8-6-4-5-7-9-11-13-15-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(3)45)31(51)30(50)24(19-44)57-37)18-22(46)35-33(53)34(54)36(58-35)43-17-16-26(48)42-39(43)55/h13,15-17,20,22-24,27-38,44,46,49-54H,4-12,14,18-19H2,1-3H3,(H,40,45)(H,41,47)(H,42,48,55)/b15-13+
• InChIKey: ZOCXUHJGZXXIGQ-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-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)-14-methylpentadec-2-enamide
• IUPAC Traditional name: (2E)-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)-14-methylpentadec-2-enamide
• Synonyms: Tunicamycin B complex; 衣霉素 B 复合物

Database IDs

• CAS Number: 66081-36-5
• PubChem SID: 162226503
• PubChem CID: 12850164

CALCULATED PROPERTIES

• Acid pKa: 9.698712
• H Acceptors: 16
• H Donor: 11
• LogD (pH = 5.5): -0.73632413
• LogD (pH = 7.4): -0.73833454
• Log P: -0.7361811
• Molar Refractivity: 204.86 cm^3
• Polarizability: 82.110886 Å^3
• Polar Surface Area: 306.37 Å^2
• Rotatable Bonds: 21
• 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: 1
• Risk Statements: 23/24/25
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1
• Storage Temperature: -20°C