(2E,4S,5S,6E,8E)-10-[(2R,5S,7R,8S)-2-Butyl-2-{(1S,2E,4E)-5-Carboxy-1-[(3-Carboxypropanoyl)Oxy]-4-Methyl-2,4-Pentadien-1-Yl}-8-Methyl-1,6-Dioxaspiro[4.5]Dec-7-Yl]-5-Hydroxy-4,8-Dimethyl-2,6,8-Decatrien Oic Acid
[CAS# 144860-68-4]

Identification

• Name: (2E,4S,5S,6E,8E)-10-[(2R,5S,7R,8S)-2-Butyl-2-{(1S,2E,4E)-5-Carboxy-1-[(3-Carboxypropanoyl)Oxy]-4-Methyl-2,4-Pentadien-1-Yl}-8-Methyl-1,6-Dioxaspiro[4.5]Dec-7-Yl]-5-Hydroxy-4,8-Dimethyl-2,6,8-Decatrien Oic Acid
• Synonyms: Succinic acid mono-{(2E,4E)-(S)-1-[(2R,5S,7R,8S)-2-butyl-7-((2E,4E,8E)-(6S,7S)-9-carboxy-6-hydroxy-3,7-dimethyl-nona-2,4,8-trienyl)-8-methyl-1,6-dioxa-spiro[4.5]dec-2-yl]-5-carboxy-4-methyl-penta-2,4-dienyl} ester
• Molecular Formula: C₃₆H₅₂O₁₁
• Molecular Weight: 660.79
• CAS Registry Number: 144860-68-4
• SMILES: CCCC[C@@]1(CC[C@@]2(O1)CC[C@@H]([C@H](O2)C/C=C(\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)[C@H](/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O
• InChI: 1S/C36H52O11/c1-6-7-19-35(30(14-10-25(3)23-33(42)43)45-34(44)17-16-32(40)41)21-22-36(47-35)20-18-27(5)29(46-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
• InChIKey: XVFQIVPMOPJEIO-OXVOKJAASA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 849.0±65.0°C at 760 mmHg (Cal.)
• Flash point: 258.7±27.8°C (Cal.)
• Refractive index: 1.561 (Cal.)

References

• (1): Takahashi et al.. Reveromycin A biosynthesis uses RevG and RevJ for stereospecific spiroacetal formation, Nature Chemical Biology, 2011