17beta-Acetoxy-3-Methoxy-9-Oxo-9,11-Secoestra-1,3,5(10)-Trien-11-Oic Acid
[CAS# 1247-46-7]

Identification

• Name: 17beta-Acetoxy-3-Methoxy-9-Oxo-9,11-Secoestra-1,3,5(10)-Trien-11-Oic Acid
• Synonyms: 2-[(1S,2S,5S)-2-Acetoxy-5-(6-Methoxy-1-Oxo-Tetralin-2-Yl)-1-Methyl-Cyclopentyl]Acetic Acid; 2-[(1S,2S,5S)-2-Acetoxy-5-(6-Methoxy-1-Oxo-2-Tetralinyl)-1-Methylcyclopentyl]Acetic Acid; 2-[(1S,2S,5S)-2-Acetoxy-5-(1-Keto-6-Methoxy-Tetralin-2-Yl)-1-Methyl-Cyclopentyl]Acetic Acid
• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.43
• CAS Registry Number: 1247-46-7
• SMILES: [C@@]1([C@H](CC[C@H]1C2C(C3=C(CC2)C=C(C=C3)OC)=O)OC(=O)C)(CC(=O)O)C
• InChI: 1S/C21H26O6/c1-12(22)27-18-9-8-17(21(18,2)11-19(23)24)16-6-4-13-10-14(26-3)5-7-15(13)20(16)25/h5,7,10,16-18H,4,6,8-9,11H2,1-3H3,(H,23,24)/t16?,17-,18-,21-/m0/s1
• InChIKey: UIYWWYIZBCCDGV-VVIDKITLSA-N

Properties

• Density: 1.25g/cm³ (Cal.)
• Boiling point: 554.283°C at 760 mmHg (Cal.)
• Flash point: 192.745°C (Cal.)