[(3R,4S,5R,6S)-6-[8-Chloro-2-Hydroxy-3-[[4-Hydroxy-3-(3-Methylbut-2-Enyl)Benzoyl]Amino]-4-Oxochromen-7-Yl]Oxy-5-Hydroxy-3-Methoxy-2,2-Dimethyloxan-4-Yl] 5-Methyl-1H-Pyrrole-2-Carboxylate
[CAS# 39868-96-7]

Identification

• Name: [(3R,4S,5R,6S)-6-[8-Chloro-2-Hydroxy-3-[[4-Hydroxy-3-(3-Methylbut-2-Enyl)Benzoyl]Amino]-4-Oxochromen-7-Yl]Oxy-5-Hydroxy-3-Methoxy-2,2-Dimethyloxan-4-Yl] 5-Methyl-1H-Pyrrole-2-Carboxylate
• Synonyms: [(3R,4S,5R,6S)-6-[8-Chloro-2-Hydroxy-3-[[4-Hydroxy-3-(3-Methylbut-2-Enyl)Benzoyl]Amino]-4-Oxo-Chromen-7-Yl]Oxy-5-Hydroxy-3-Methoxy-2,2-Dimethyl-Tetrahydropyran-4-Yl] 5-Methyl-1H-Pyrrole-2-Carboxylate; 5-Methyl-1H-Pyrrole-2-Carboxylic Acid [(3R,4S,5R,6S)-6-[[8-Chloro-2-Hydroxy-3-[[[4-Hydroxy-3-(3-Methylbut-2-Enyl)Phenyl]-Oxomethyl]Amino]-4-Oxo-7-Chromenyl]Oxy]-5-Hydroxy-3-Methoxy-2,2-Dimethyl-4-Tetrahydropyranyl] Ester; 5-Methyl-1H-Pyrrole-2-Carboxylic Acid [(3R,4S,5R,6S)-6-[8-Chloro-2-Hydroxy-3-[[4-Hydroxy-3-(3-Methylbut-2-Enyl)Benzoyl]Amino]-4-Keto-Chromen-7-Yl]Oxy-5-Hydroxy-3-Methoxy-2,2-Dimethyl-Tetrahydropyran-4-Yl] Ester
• Molecular Formula: C₃₅H₃₇ClN₂O₁₁
• Molecular Weight: 697.14
• CAS Registry Number: 39868-96-7
• SMILES: [C@H]4(OC)C(O[C@@H](OC1=C(Cl)C2=C(C=C1)C(=O)C(=C(O2)O)NC(=O)C3=CC(=C(O)C=C3)CC=C(C)C)[C@H](O)[C@@H]4OC(=O)C5=CC=C([NH]5)C)(C)C
• InChI: 1S/C35H37ClN2O11/c1-16(2)7-9-18-15-19(10-13-22(18)39)31(42)38-25-26(40)20-11-14-23(24(36)28(20)47-33(25)44)46-34-27(41)29(30(45-6)35(4,5)49-34)48-32(43)21-12-8-17(3)37-21/h7-8,10-15,27,29-30,34,37,39,41,44H,9H2,1-6H3,(H,38,42)/t27-,29+,30-,34-/m1/s1
• InChIKey: NOLDNICYUPLDOY-LFLQOBSNSA-N

Properties

• Density: 1.464g/cm³ (Cal.)
• Boiling point: 893.812°C at 760 mmHg (Cal.)
• Flash point: 494.36°C (Cal.)

References

• (1): Pieter C. Dorrestein and Neil L. Kelleher. Dissecting non-ribosomal and polyketide biosynthetic machineries using electrospray ionization Fourier-Transform mass spectrometry, Nat. Prod. Rep., 2006, 23, 893.