17,24-Dihydroxy-10-(4-hydroxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^18,21.1^23,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
[CAS# 88360-88-7]

Identification

• Name: 17,24-Dihydroxy-10-(4-hydroxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2^18,21.1^23,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• Synonyms: BOUVARDIN, 0-DESMETHYL; Desmethylbouvardin; O-Demethylbouvardin
• Molecular Formula: C₃₉H₄₆N₆O₁₀
• Molecular Weight: 758.82
• CAS Registry Number: 88360-88-7
• SMILES: CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)O)C)C
• InChI: 1S/C39H46N6O10/c1-20-34(49)41-21(2)37(52)43(4)28(17-23-7-12-26(46)13-8-23)36(51)42-22(3)38(53)45(6)32-33(48)25-10-14-27(15-11-25)55-31-19-24(9-16-30(31)47)18-29(35(50)40-20)44(5)39(32)54/h7-16,19-22,28-29,32-33,46-48H,17-18H2,1-6H3,(H,40,50)(H,41,49)(H,42,51)
• InChIKey: YOCWDXULSGQNRW-UHFFFAOYSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 1146.4±65.0°C at 760 mmHg (Cal.)
• Flash point: 647.1±34.3°C (Cal.)