3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(3-Furyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]acrylic acid
[CAS# 751-29-1]

Identification

• Name: 3-[(3aS,5aR,6R,7R,9aR,9bR,10aS)-3-(3-Furyl)-7-(2-hydroxy-2-propanyl)-3a,6,9a-trimethyl-1,9-dioxododecahydrobenzo[f]oxireno[d]isochromen-6-yl]acrylic acid
• Synonyms: OBACUNOIC ACID; NSC314320
• Molecular Formula: C₂₆H₃₂O₈
• Molecular Weight: 472.53
• CAS Registry Number: 751-29-1
• SMILES: O=C3OC(c1ccoc1)[C@@]5(CC[C@@H]2[C@@](C=CC(=O)O)([C@@H](CC(=O)[C@@]2(C)[C@]54O[C@H]34)C(O)(C)C)C)C
• InChI: 1S/C26H32O8/c1-22(2,31)16-12-17(27)25(5)15(23(16,3)9-7-18(28)29)6-10-24(4)19(14-8-11-32-13-14)33-21(30)20-26(24,25)34-20/h7-9,11,13,15-16,19-20,31H,6,10,12H2,1-5H3,(H,28,29)/t15-,16+,19?,20-,23-,24+,25+,26-/m1/s1
• InChIKey: GUIYORVNNIUEBH-MLVXEFIBSA-N

Properties

• Density: 1.346g/cm³ (Cal.)
• Boiling point: 660.086°C at 760 mmHg (Cal.)
• Flash point: 353.007°C (Cal.)