Aureobasidin A
[CAS# 127785-64-2]

Identification

• Name: Aureobasidin A
• Synonyms: (3S,6S,9S,12S,15S,18S,21S,24R,27S)-15-(1-Hydroxy-1-Methyl-Ethyl)-18-Isobutyl-9,21-Diisopropyl-4,10,16,22-Tetramethyl-3,6-Bis(Phenylmethyl)-12,24-Disec-Butyl-13-Oxa-1,4,7,10,16,19,22,25-Octazabicyclo[25.3.0]Triacontane-2,5,8,11,14,17,20,23,26-Nonone; (3S,6S,9S,12S,15S,18S,21S,24R,27S)-15-(1-Hydroxy-1-Methylethyl)-18-Isobutyl-9,21-Diisopropyl-4,10,16,22-Tetramethyl-3,6-Bis(Phenylmethyl)-12,24-Disec-Butyl-13-Oxa-1,4,7,10,16,19,22,25-Octazabicyclo[25.3.0]Triacontane-2,5,8,11,14,17,20,23,26-Nonone; (3S,6S,9S,12S,15S,18S,21S,24R,27S)-3,6-Bis(Benzyl)-15-(1-Hydroxy-1-Methyl-Ethyl)-18-Isobutyl-9,21-Diisopropyl-4,10,16,22-Tetramethyl-12,24-Disec-Butyl-13-Oxa-1,4,7,10,16,19,22,25-Octazabicyclo[25.3.0]Triacontane-2,5,8,11,14,17,20,23,26-Nonone
• Molecular Formula: C₆₀H₉₂N₈O₁₁
• Molecular Weight: 1101.43
• CAS Registry Number: 127785-64-2
• SMILES: [C@@H]14N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](OC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)[C@@H](CC)C)C)C(C)C)CC(C)C)C)C(O)(C)C)[C@@H](CC)C)C)C(C)C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)CCC4
• InChI: 1S/C60H92N8O11/c1-17-38(9)46-57(75)65(14)47(36(5)6)52(70)61-42(32-35(3)4)55(73)67(16)50(60(11,12)78)59(77)79-49(39(10)18-2)58(76)66(15)48(37(7)8)53(71)62-43(33-40-26-21-19-22-27-40)54(72)64(13)45(34-41-28-23-20-24-29-41)56(74)68-31-25-30-44(68)51(69)63-46/h19-24,26-29,35-39,42-50,78H,17-18,25,30-34H2,1-16H3,(H,61,70)(H,62,71)(H,63,69)/t38-,39-,42+,43+,44+,45+,46-,47+,48+,49+,50-/m1/s1
• InChIKey: RLMLFADXHJLPSQ-NPPFTVEMSA-N

Properties

• Density: 1.197g/cm³ (Cal.)
• Boiling point: 1229.114°C at 760 mmHg (Cal.)
• Flash point: 697.143°C (Cal.)