Cryptoporic acid E
[CAS# 120001-10-7]

Identification

• Name: Cryptoporic acid E
• Synonyms: (3S,4R)-3-[[(1R,4As,5S,8Ar)-5-[[(1R,2S)-4-Hydroxy-1,2-Bis(Methoxycarbonyl)-4-Oxo-Butoxy]Methyl]-1,4A-Dimethyl-6-Methylene-Decalin-1-Yl]Methoxycarbonyl]-4-[[(1S,4Ar,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-Decalin-1-Yl]Methoxy]-5-Methoxy-5-Oxo-Pentanoic Acid; (3S,4R)-3-[[(1R,4As,5S,8Ar)-5-[[(1R,2S)-4-Hydroxy-1,2-Bis(Methoxycarbonyl)-4-Oxobutoxy]Methyl]-1,4A-Dimethyl-6-Methylene-1-Decalinyl]Methoxy-Oxomethyl]-4-[[(1S,4Ar,5R,8As)-5-(Hydroxymethyl)-5,8A-Dimethyl-2-Methylene-1-Decalinyl]Methoxy]-5-Methoxy-5-Oxopentanoic Acid; (3S,4R)-4-[[(1S,4Ar,5R,8As)-5,8A-Dimethyl-2-Methylene-5-Methylol-Decalin-1-Yl]Methoxy]-3-[[(1R,4As,5S,8Ar)-5-[[(1R,2S)-1,2-Dicarbomethoxy-4-Hydroxy-4-Keto-Butoxy]Methyl]-1,4A-Dimethyl-6-Methylene-Decalin-1-Yl]Methoxycarbonyl]-5-Keto-5-Methoxy-Valeric Acid
• Molecular Formula: C₄₅H₆₈O₁₅
• Molecular Weight: 849.02
• CAS Registry Number: 120001-10-7
• SMILES: [C@]34([C@H]([C@@](COC([C@H]([C@@H](OC[C@@H]2[C@@]1([C@H]([C@@](CO)(C)CCC1)CCC2=C)C)C(=O)OC)CC(=O)O)=O)(C)CCC3)CCC([C@@H]4CO[C@H]([C@@H](C(=O)OC)CC(=O)O)C(=O)OC)=C)C
• InChI: 1S/C45H68O15/c1-26-12-14-32-42(3,24-46)16-10-18-44(32,5)30(26)22-59-37(41(54)57-9)29(21-35(49)50)39(52)60-25-43(4)17-11-19-45(6)31(27(2)13-15-33(43)45)23-58-36(40(53)56-8)28(20-34(47)48)38(51)55-7/h28-33,36-37,46H,1-2,10-25H2,3-9H3,(H,47,48)(H,49,50)/t28-,29-,30-,31-,32-,33-,36+,37+,42-,43-,44+,45+/m0/s1
• InChIKey: PCFMECNNYYMDRS-VTRNTCPLSA-N

Properties

• Density: 1.232g/cm³ (Cal.)
• Boiling point: 860.567°C at 760 mmHg (Cal.)
• Flash point: 242.6°C (Cal.)