Janthinocin A
[CAS# 131086-52-7]

Identification

• Name: Janthinocin A
• Synonyms: 2-Amino-N-[(15Z)-6-(3-Aminopropyl)-15-Ethylidene-24-(1-Hydroxyethyl)-9-[Hydroxy-(1H-Indol-3-Yl)Methyl]-12,21-Bis(Hydroxymethyl)-18-(1-Hydroxy-2-Methyl-Propyl)-28-Isopropyl-2,5,8,11,14,17,20,23,26-Nonaoxo-3-(Phenylmethyl)-1-Oxa-4,7,10,13,16,19,22,25-Octazacyclooctacos-27-Yl]-3-Methyl-Pentanamide; 2-Amino-N-[(15Z)-6-(3-Aminopropyl)-15-Ethylidene-24-(1-Hydroxyethyl)-9-[Hydroxy-(1H-Indol-3-Yl)Methyl]-12,21-Bis(Hydroxymethyl)-18-(1-Hydroxy-2-Methylpropyl)-28-Isopropyl-2,5,8,11,14,17,20,23,26-Nonaoxo-3-(Phenylmethyl)-1-Oxa-4,7,10,13,16,19,22,25-Octazacyclooctacos-27-Yl]-3-Methylpentanamide; 2-Amino-N-[(15Z)-6-(3-Aminopropyl)-3-(Benzyl)-15-Ethylidene-24-(1-Hydroxyethyl)-9-[Hydroxy-(1H-Indol-3-Yl)Methyl]-18-(1-Hydroxy-2-Methyl-Propyl)-28-Isopropyl-2,5,8,11,14,17,20,23,26-Nonaketo-12,21-Dimethylol-1-Oxa-4,7,10,13,16,19,22,25-Octazacyclooctacos-27-Yl]-3-Methyl-Valeramide
• Molecular Formula: C₅₇H₈₄N₁₂O₁₆
• Molecular Weight: 1193.36
• CAS Registry Number: 131086-52-7
• SMILES: C4=C(CC1C(=O)OC(C(C(NC(C(NC(CO)C(NC(C(NC(/C(NC(C(NC(C(NC(C(N1)=O)CCCN)=O)C(O)C2=C[NH]C3=C2C=CC=C3)=O)CO)=O)=C\C)=O)C(O)C(C)C)=O)=O)C(C)O)=O)NC(=O)C(N)C(C)CC)C(C)C)C=CC=C4
• InChI: 1S/C57H84N12O16/c1-9-29(7)40(59)52(79)69-44-47(28(5)6)85-57(84)37(23-31-17-12-11-13-18-31)63-49(76)36(21-16-22-58)62-55(82)43(46(74)33-24-60-35-20-15-14-19-32(33)35)68-50(77)38(25-70)64-48(75)34(10-2)61-54(81)42(45(73)27(3)4)67-51(78)39(26-71)65-53(80)41(30(8)72)66-56(44)83/h10-15,17-20,24,27-30,36-47,60,70-74H,9,16,21-23,25-26,58-59H2,1-8H3,(H,61,81)(H,62,82)(H,63,76)(H,64,75)(H,65,80)(H,66,83)(H,67,78)(H,68,77)(H,69,79)/b34-10-
• InChIKey: OLHPIHADOUWWTO-FWBDCHAOSA-N

Properties

• Density: 1.371g/cm³ (Cal.)
• Boiling point: 1601.564°C at 760 mmHg (Cal.)
• Flash point: 922.393°C (Cal.)