(2alpha,3beta,4beta)-(4R,5R)-4,5-Dihydroxy-N2-(12-Methyl-1-Oxotetradecyl)-L-Ornithyl-L-Threonyl-trans-4-Hydroxy-L-Prolyl-4-(4-Hydroxyphenyl)-L-Threonyl-L-Seryl-3-Hydroxy-4-Methyl-L-Proline Cyclic (6-1)-Peptide
[CAS# 138626-63-8]

Identification

• Name: (2alpha,3beta,4beta)-(4R,5R)-4,5-Dihydroxy-N2-(12-Methyl-1-Oxotetradecyl)-L-Ornithyl-L-Threonyl-trans-4-Hydroxy-L-Prolyl-4-(4-Hydroxyphenyl)-L-Threonyl-L-Seryl-3-Hydroxy-4-Methyl-L-Proline Cyclic (6-1)-Peptide
• Synonyms: Deoxymulundocandin
• Molecular Formula: C₄₈H₇₇N₇O₁₅
• Molecular Weight: 992.17
• CAS Registry Number: 138626-63-8
• SMILES: C4=C(CC(O)C1NC(=O)C3N(C(=O)C(NC(=O)C(NC(=O)CCCCCCCCCCC(CC)C)CC(O)C(O)NC(=O)C2N(C(=O)C(NC1=O)CO)CC(C2O)C)C(O)C)CC(O)C3)C=CC(=C4)O
• InChI: 1S/C48H77N7O15/c1-5-26(2)14-12-10-8-6-7-9-11-13-15-37(62)49-32-22-36(61)44(66)53-46(68)40-41(63)27(3)23-55(40)47(69)33(25-56)50-45(67)39(35(60)20-29-16-18-30(58)19-17-29)52-43(65)34-21-31(59)24-54(34)48(70)38(28(4)57)51-42(32)64/h16-19,26-28,31-36,38-41,44,56-61,63,66H,5-15,20-25H2,1-4H3,(H,49,62)(H,50,67)(H,51,64)(H,52,65)(H,53,68)
• InChIKey: GWBOEEVOSDBARW-UHFFFAOYSA-N

Properties

• Density: 1.369g/cm³ (Cal.)
• Boiling point: 1330.297°C at 760 mmHg (Cal.)
• Flash point: 758.336°C (Cal.)