(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-Pyrrole-2-Carbonyl)-2,3,3a,4,5,7a-Hexahydro-1H-Inden-5-Yl]Hexa-3,5-Dien-3-Yl]-5-Methyloxan-2-Yl]Propanoic Acid
[CAS# 106803-22-9]

Identification

• Name: (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-Pyrrole-2-Carbonyl)-2,3,3a,4,5,7a-Hexahydro-1H-Inden-5-Yl]Hexa-3,5-Dien-3-Yl]-5-Methyloxan-2-Yl]Propanoic Acid
• Synonyms: (2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3Ar,4S,5R,7As)-4-(1H-Pyrrole-2-Carbonyl)-2,3,3A,4,5,7A-Hexahydro-1H-Inden-5-Yl]-1-Ethyl-Buta-1,3-Dienyl]-5-Methyl-Tetrahydropyran-2-Yl]Propanoic Acid; (2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3Ar,4S,5R,7As)-4-[Oxo-(1H-Pyrrol-2-Yl)Methyl]-2,3,3A,4,5,7A-Hexahydro-1H-Inden-5-Yl]-1-Ethylbuta-1,3-Dienyl]-5-Methyl-2-Tetrahydropyranyl]Propanoic Acid; (2R)-2-[(2R,5S,6R)-6-[(1E,3E)-4-[(3Ar,4S,5R,7As)-4-(1H-Pyrrole-2-Carbonyl)-2,3,3A,4,5,7A-Hexahydro-1H-Inden-5-Yl]-1-Ethyl-Buta-1,3-Dienyl]-5-Methyl-Tetrahydropyran-2-Yl]Propionic Acid
• Molecular Formula: C₂₉H₃₉NO₄
• Molecular Weight: 465.63
• CAS Registry Number: 106803-22-9 (117615-33-5)
• SMILES: [C@@H]1(CC[C@@H]([C@@H](O1)\C(=C\C=C\[C@@H]3[C@H]([C@@H]2CCC[C@H]2C=C3)C(=O)C4=CC=C[NH]4)CC)C)[C@H](C(=O)O)C
• InChI: 1S/C29H39NO4/c1-4-20(28-18(2)13-16-25(34-28)19(3)29(32)33)8-5-10-22-15-14-21-9-6-11-23(21)26(22)27(31)24-12-7-17-30-24/h5,7-8,10,12,14-15,17-19,21-23,25-26,28,30H,4,6,9,11,13,16H2,1-3H3,(H,32,33)/b10-5+,20-8+/t18-,19+,21-,22-,23+,25+,26+,28+/m0/s1
• InChIKey: HSZFOQSMGNAIJM-IWHHVUORSA-N

Properties

• Density: 1.15g/cm³ (Cal.)
• Boiling point: 641.379°C at 760 mmHg (Cal.)
• Flash point: 341.694°C (Cal.)