Aculeacin A
[CAS# 58814-86-1]

Identification

• Name: Aculeacin A
• Synonyms: Aculeacin A; C01776; Aculeacins
• Molecular Formula: C₅₁H₈₅N₇O₁₆
• Molecular Weight: 1052.27
• CAS Registry Number: 58814-86-1
• SMILES: [C@H]4([C@H](O)[C@H]3ON[C@H](O)[C@H](O)CC(NC(=O)CCCCCCCCCCCCCCCC)C(=O)N[C@H](C(=O)N1[C@@H](C[C@@H](O)C1)C(=O)N[C@@H]([C@H](O)[C@@H](O)CC2=CC=C(O)C=C2)C(=O)N[C@H](C(=O)N3C4)[C@H](O)C)[C@H](O)C)C
• InChI: 1S/C51H85N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(65)52-35-26-38(64)47(70)56-74-51-43(66)29(2)27-58(51)50(73)41(31(4)60)54-48(71)42(44(67)37(63)24-32-20-22-33(61)23-21-32)55-46(69)36-25-34(62)28-57(36)49(72)40(30(3)59)53-45(35)68/h20-23,29-31,34-38,40-44,47,51,56,59-64,66-67,70H,5-19,24-28H2,1-4H3,(H,52,65)(H,53,68)(H,54,71)(H,55,69)/t29-,30+,31+,34+,35?,36-,37-,38+,40-,41-,42-,43-,44+,47+,51+/m0/s1
• InChIKey: OCTHXSOUDPVWOM-DWEGWSOZSA-N

Properties

• Density: 1.35g/cm³ (Cal.)