Pneumocandin C(0)
[CAS# 144074-96-4]

Identification

• Name: Pneumocandin C(0)
• Synonyms: Aids027828; Pneumocandin Co; Pneumocandin C(0)
• Molecular Formula: C₅₀H₈₀N₈O₁₇
• Molecular Weight: 1065.23
• CAS Registry Number: 144074-96-4
• SMILES: [C@H]13N(C[C@H](O)C1)C(=O)[C@@H](NC(=O)C(NC(=O)CCCCCCCCC(CC(CC)C)C)C[C@H](O)[C@@H](O)NC(=O)[C@H]2N(C[C@H](O)C2)C(=O)[C@@H](NC(=O)[C@@H](NC3=O)C(O)[C@H](O)C4=CC=C(O)C=C4)[C@H](O)CC(=O)N)[C@H](O)C
• InChI: 1S/C50H80N8O17/c1-5-25(2)18-26(3)12-10-8-6-7-9-11-13-38(66)52-32-21-36(64)47(72)56-46(71)34-20-31(62)24-58(34)50(75)40(35(63)22-37(51)65)54-48(73)41(43(68)42(67)28-14-16-29(60)17-15-28)55-45(70)33-19-30(61)23-57(33)49(74)39(27(4)59)53-44(32)69/h14-17,25-27,30-36,39-43,47,59-64,67-68,72H,5-13,18-24H2,1-4H3,(H2,51,65)(H,52,66)(H,53,69)(H,54,73)(H,55,70)(H,56,71)/t25?,26?,27-,30-,31-,32?,33+,34+,35-,36+,39+,40+,41+,42-,43?,47-/m1/s1
• InChIKey: IPMHTGKXJQHTQV-YWVCOZMLSA-N

Properties

• Density: 1.411g/cm³ (Cal.)
• Boiling point: 1442.936°C at 760 mmHg (Cal.)
• Flash point: 826.458°C (Cal.)