Kahalalide F
[CAS# 149204-42-2]

Identification

• Name: Kahalalide F
• Synonyms: (2R)-N-[(1S)-4-Amino-1-[[(1R,2S)-1-[[(3S,6Z,9S,12S,15R,18S,19R)-6-Ethylidene-3,12-Diisopropyl-19-Methyl-2,5,8,11,14,17-Hexaoxo-9-(Phenylmethyl)-15-Sec-Butyl-1-Oxa-4,7,10,13,16-Pentazacyclononadec-18-Yl]Carbamoyl]-2-Methyl-Butyl]Carbamoyl]Butyl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-3-Methyl-2-(5-Methylhexanoylamino)Butanoyl]Amino]Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Pyrrolidine-2-Carboxamide; (2R)-N-[(1S)-4-Amino-1-[[[(1R,2S)-1-[[[(3S,6Z,9S,12S,15R,18S,19R)-6-Ethylidene-3,12-Diisopropyl-19-Methyl-2,5,8,11,14,17-Hexaoxo-9-(Phenylmethyl)-15-Sec-Butyl-1-Oxa-4,7,10,13,16-Pentazacyclononadec-18-Yl]Amino]-Oxomethyl]-2-Methylbutyl]Amino]-Oxomethyl]Butyl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-3-Methyl-2-[(5-Methyl-1-Oxohexyl)Amino]-1-Oxobutyl]Amino]-1-Oxobutyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-Methyl-1-Oxobutyl]-2-Pyrrolidinecarboxamide; (2R)-N-[(1S)-4-Amino-1-[[(1R,2S)-1-[[(3S,6Z,9S,12S,15R,18S,19R)-9-(Benzyl)-6-Ethylidene-3,12-Diisopropyl-2,5,8,11,14,17-Hexaketo-19-Methyl-15-Sec-Butyl-1-Oxa-4,7,10,13,16-Pentazacyclononadec-18-Yl]Carbamoyl]-2-Methyl-Butyl]Carbamoyl]Butyl]-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-Hydroxy-2-[[(2S)-3-Methyl-2-(5-Methylhexanoylamino)Butanoyl]Amino]Butanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-Methyl-Butanoyl]Pyrrolidine-2-Carboxamide
• Molecular Formula: C₇₅H₁₂₄N₁₄O₁₆
• Molecular Weight: 1477.89
• CAS Registry Number: 149204-42-2
• SMILES: [C@H]1(C(N[C@@H](C(N[C@H](C(N[C@H](C(NC(/C(N[C@H](C(O[C@@H]1C)=O)C(C)C)=O)=C\C)=O)CC2=CC=CC=C2)=O)C(C)C)=O)[C@H](CC)C)=O)NC([C@H](NC([C@@H](NC([C@@H]3N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC(=O)CCCC(C)C)C(C)C)=O)[C@H](O)C)=O)C(C)C)=O)C(C)C)=O)CCC3)=O)CCCN)=O)[C@H](CC)C)=O
• InChI: 1S/C75H124N14O16/c1-20-44(16)59(71(100)88-62-47(19)105-75(104)58(43(14)15)84-63(92)49(22-3)77-65(94)51(37-48-30-24-23-25-31-48)79-67(96)55(40(8)9)81-70(99)60(45(17)21-2)86-73(62)102)85-64(93)50(32-27-35-76)78-66(95)52-33-28-36-89(52)74(103)57(42(12)13)83-69(98)56(41(10)11)82-72(101)61(46(18)90)87-68(97)54(39(6)7)80-53(91)34-26-29-38(4)5/h22-25,30-31,38-47,50-52,54-62,90H,20-21,26-29,32-37,76H2,1-19H3,(H,77,94)(H,78,95)(H,79,96)(H,80,91)(H,81,99)(H,82,101)(H,83,98)(H,84,92)(H,85,93)(H,86,102)(H,87,97)(H,88,100)/b49-22-/t44-,45-,46+,47+,50-,51-,52+,54-,55-,56-,57-,58-,59+,60+,61-,62-/m0/s1
• InChIKey: RCGXNDQKCXNWLO-YUWVIAPDSA-N

Properties

• Density: 1.21g/cm³ (Cal.)
• Boiling point: 1630.205°C at 760 mmHg (Cal.)
• Flash point: 939.714°C (Cal.)