Circulin A
[CAS# 5854-98-8]

Identification

• Name: Circulin A
• Synonyms: N-[(1S)-3-Amino-1-[[(2R)-1-[[(1S)-3-Amino-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-15-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-12-Sec-Butyl-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Propyl]-6-Methyl-Octanamide; N-[(1S)-3-Amino-1-[[[(2R)-1-[[[(1S)-3-Amino-1-[Oxo-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-15-Isobutyl-2,5,8,11,14,17,20-Heptaoxo-12-Sec-Butyl-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Amino]Methyl]Propyl]Amino]-Oxomethyl]-2-Hydroxypropyl]Amino]-Oxomethyl]Propyl]-6-Methyloctanamide; N-[(1S)-3-Amino-1-[[(2R)-1-[[(1S)-3-Amino-1-[[(3S,6R,9S,12S,15R,18S,21S)-6,9,18-Tris(2-Aminoethyl)-3-(1-Hydroxyethyl)-15-Isobutyl-2,5,8,11,14,17,20-Heptaketo-12-Sec-Butyl-1,4,7,10,13,16,19-Heptazacyclotricos-21-Yl]Carbamoyl]Propyl]Carbamoyl]-2-Hydroxy-Propyl]Carbamoyl]Propyl]-6-Methyl-Caprylamide
• Molecular Formula: C₅₃H₁₀₀N₁₆O₁₃
• Molecular Weight: 1169.47
• CAS Registry Number: 5854-98-8
• SMILES: [C@H]1(NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN)[C@H](O)C)CCN)CCNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CCN)C(O)C)CCN)CC(C)C)C(CC)C
• InChI: 1S/C53H100N16O13/c1-9-29(5)13-11-12-14-40(72)60-33(15-21-54)48(77)69-43(32(8)71)53(82)65-36(18-24-57)45(74)63-38-20-26-59-51(80)42(31(7)70)68-49(78)37(19-25-58)62-44(73)35(17-23-56)64-52(81)41(30(6)10-2)67-50(79)39(27-28(3)4)66-46(75)34(16-22-55)61-47(38)76/h28-39,41-43,70-71H,9-27,54-58H2,1-8H3,(H,59,80)(H,60,72)(H,61,76)(H,62,73)(H,63,74)(H,64,81)(H,65,82)(H,66,75)(H,67,79)(H,68,78)(H,69,77)/t29?,30?,31?,32-,33+,34+,35+,36+,37-,38+,39-,41+,42+,43?/m1/s1
• InChIKey: CQLCVUOURZVYSE-FUXMXFBNSA-N

Properties

• Density: 1.254g/cm³ (Cal.)
• Boiling point: 1536.642°C at 760 mmHg (Cal.)
• Flash point: 883.129°C (Cal.)