Discobahamin B
[CAS# 155547-94-7]

Identification

• Name: Discobahamin B
• Synonyms: 3-Amino-N-[1-[4-[(E)-3-[[(1S)-2-[[(4S)-4-Amino-5-[(2S)-2-[(2S)-2-Amino-4-Methyl-Pentanoyl]-2-Formyl-3-(2-Hydroxy-3-Methyl-Pentanoyl)-3H-Pyrrol-1-Yl]-5-Oxo-Pentyl]Amino]-1-[(5-Hydroxy-1H-Indol-3-Yl)Methyl]-2-Oxo-Ethyl]Amino]-3-Oxo-Prop-1-Enyl]Oxazol-2-Yl]Ethyl]-5-Methyl-2-Oxo-Hexanamide; 3-Amino-N-[1-[4-[(E)-3-[[(1S)-2-[[(4S)-4-Amino-5-[(2S)-2-[(2S)-2-Amino-4-Methyl-1-Oxopentyl]-2-Formyl-3-(2-Hydroxy-3-Methyl-1-Oxopentyl)-3H-Pyrrol-1-Yl]-5-Oxopentyl]Amino]-1-[(5-Hydroxy-1H-Indol-3-Yl)Methyl]-2-Oxoethyl]Amino]-3-Oxoprop-1-Enyl]-2-Oxazolyl]Ethyl]-5-Methyl-2-Oxohexanamide; 3-Amino-N-[1-[4-[(E)-3-[[(1S)-2-[[(4S)-4-Amino-5-[(2S)-2-[(2S)-2-Amino-4-Methyl-Pentanoyl]-2-Formyl-3-(2-Hydroxy-3-Methyl-Pentanoyl)-2-Pyrrolin-1-Yl]-5-Keto-Pentyl]Amino]-1-[(5-Hydroxy-1H-Indol-3-Yl)Methyl]-2-Keto-Ethyl]Amino]-3-Keto-Prop-1-Enyl]Oxazol-2-Yl]Ethyl]-2-Keto-5-Methyl-Hexanamide
• Molecular Formula: C₄₈H₆₇N₉O₁₁
• Molecular Weight: 946.11
• CAS Registry Number: 155547-94-7
• SMILES: [C@@]1(C=O)(N(C=CC1C(C(C(CC)C)O)=O)C([C@@H](N)CCCNC([C@@H](NC(\C=C\C2=COC(=N2)C(C)NC(C(C(CC(C)C)N)=O)=O)=O)CC3=C[NH]C4=CC=C(C=C34)O)=O)=O)C([C@@H](N)CC(C)C)=O
• InChI: 1S/C48H67N9O11/c1-8-27(6)40(61)41(62)33-15-17-57(48(33,24-58)43(64)36(51)19-26(4)5)47(67)34(49)10-9-16-52-44(65)38(20-29-22-53-37-13-12-31(59)21-32(29)37)56-39(60)14-11-30-23-68-46(55-30)28(7)54-45(66)42(63)35(50)18-25(2)3/h11-15,17,21-28,33-36,38,40,53,59,61H,8-10,16,18-20,49-51H2,1-7H3,(H,52,65)(H,54,66)(H,56,60)/b14-11+/t27?,28?,33?,34-,35?,36-,38-,40?,48+/m0/s1
• InChIKey: KDLUPVWOLLFUAU-LTVSEDGOSA-N

Properties

• Density: 1.3g/cm³ (Cal.)