6-{[Bis(2-chloroethyl)amino]methyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
[CAS# 85625-48-5]

Identification

• Name: 6-{[Bis(2-chloroethyl)amino]methyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
• Synonyms: 4H-1-Benzopyran-4-one, 6(or 8)-((bis(2-chloroethyl)amino)methyl)-3-((6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-; 4H-1-benzopyran-4-one, 6-[[bis(2-chloroethyl)amino]methyl]-3-[[6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranosyl]oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-; 6-{[bis(2-chloroethyl)amino]methyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(6-deoxy-α-L-mannopyranosyl)-β-D-glucopyranoside
• Molecular Formula: C₃₂H₃₉Cl₂NO₁₆
• Molecular Weight: 764.56
• CAS Registry Number: 85625-48-5
• SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)CN(CCCl)CCCl)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
• InChI: 1S/C32H39Cl2NO16/c1-12-21(39)25(43)27(45)31(48-12)47-11-19-23(41)26(44)28(46)32(50-19)51-30-24(42)20-18(49-29(30)13-2-3-15(36)17(38)8-13)9-16(37)14(22(20)40)10-35(6-4-33)7-5-34/h2-3,8-9,12,19,21,23,25-28,31-32,36-41,43-46H,4-7,10-11H2,1H3/t12-,19+,21-,23+,25+,26-,27+,28+,31+,32-/m0/s1
• InChIKey: MNEBOSCQWPEFPT-JRXLSPJQSA-N

Properties

• Density: 1.7±0.1g/cm³ (Cal.)
• Boiling point: 986.1±65.0°C at 760 mmHg (Cal.)
• Flash point: 550.2±34.3°C (Cal.)