(3aR-(3aalpha,4alpha,5alpha(1E(2R*(R*),5S*,6R*),3E),7abeta))-alpha-Ethyl-6-(1-ethyl-4-(2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl)-1,3-butadienyl)tetrahydro-5-methyl-2H-pyran-2-acetic acid
[CAS# 112303-17-0]

Identification

• Name: (3aR-(3aalpha,4alpha,5alpha(1E(2R*(R*),5S*,6R*),3E),7abeta))-alpha-Ethyl-6-(1-ethyl-4-(2,3,3a,4,5,7a-hexahydro-4-(1H-pyrrol-2-ylcarbonyl)-1H-inden-5-yl)-1,3-butadienyl)tetrahydro-5-methyl-2H-pyran-2-acetic acid
• Synonyms: (2R)-2-[(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]Butanoic Acid; (2R)-2-[(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]Butanoic Acid; (2R)-2-[(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]Butyric Acid
• Molecular Formula: C₃₀H₄₁NO₄
• Molecular Weight: 479.66
• CAS Registry Number: 112303-17-0
• SMILES: [C@@H]1(CCC(O[C@H]1\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@H](C(=O)O)CC)C
• InChI: 1S/C30H41NO4/c1-4-20(29-19(3)14-17-26(35-29)23(5-2)30(33)34)9-6-11-22-16-15-21-10-7-12-24(21)27(22)28(32)25-13-8-18-31-25/h6,8-9,11,13,15-16,18-19,21-24,26-27,29,31H,4-5,7,10,12,14,17H2,1-3H3,(H,33,34)/b11-6+,20-9+/t19-,21-,22-,23+,24+,26?,27+,29+/m0/s1
• InChIKey: XINFXFISYDXMAU-JMSKQREWSA-N

Properties

• Density: 1.138g/cm³ (Cal.)
• Boiling point: 650.183°C at 760 mmHg (Cal.)
• Flash point: 347.018°C (Cal.)