2,2'-[12-{3-[(Diaminomethylene)amino]propyl}-1-hydroxy-6,20-bis(hydroxymethyl)-5,8,11,14,19,22,27,31,34-nonaoxo-29-undecyldotriacontahydro-27H-tripyrrolo[2,1-f:2',1'-r:2'',1''-x][1,4,7,10,13,16,19,22, 25]oxaoctaazacyclooctacosine-9,32-diyl]bis(hydroxyacetic acid)
[CAS# 87551-98-2]

Identification

• Name: 2,2'-[12-{3-[(Diaminomethylene)amino]propyl}-1-hydroxy-6,20-bis(hydroxymethyl)-5,8,11,14,19,22,27,31,34-nonaoxo-29-undecyldotriacontahydro-27H-tripyrrolo[2,1-f:2',1'-r:2'',1''-x][1,4,7,10,13,16,19,22, 25]oxaoctaazacyclooctacosine-9,32-diyl]bis(hydroxyacetic acid)
• Synonyms: BMY 28117; Empedopeptin
• Molecular Formula: C₄₉H₇₉N₁₁O₁₉
• Molecular Weight: 1126.21
• CAS Registry Number: 87551-98-2
• SMILES: O=C(O)C(O)C1C(=O)OC(CCCCCCCCCCC)CC(=O)N4C(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)N1)C(O)CC2)CO)C(O)C(=O)O)CCC/N=C(\N)N)CCC3)CO)CCC4
• InChI: 1S/C49H79N11O19/c1-2-3-4-5-6-7-8-9-10-14-26-23-33(64)58-20-12-16-30(58)40(68)54-28(24-61)44(72)59-21-13-17-31(59)41(69)53-27(15-11-19-52-49(50)51)39(67)56-34(37(65)46(74)75)42(70)55-29(25-62)45(73)60-22-18-32(63)36(60)43(71)57-35(48(78)79-26)38(66)47(76)77/h26-32,34-38,61-63,65-66H,2-25H2,1H3,(H,53,69)(H,54,68)(H,55,70)(H,56,67)(H,57,71)(H,74,75)(H,76,77)(H4,50,51,52)
• InChIKey: WSCOCOSDPASNLN-UHFFFAOYSA-N

Properties

• Density: 1.578g/cm³ (Cal.)