(11beta)-11,17,21-trihydroxy-Pregna-1,4-diene-3,20-dione mixt. with 2-(acetyloxy)benzoic acid and N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine
[CAS# 78456-99-2]

Identification

• Name: (11beta)-11,17,21-trihydroxy-Pregna-1,4-diene-3,20-dione mixt. with 2-(acetyloxy)benzoic acid and N4-(7-chloro-4-quinolinyl)-N1,N1-diethyl-1,4-pentanediamine
• Synonyms: 2-Acetoxybenzoic Acid; N'-(7-Chloro-4-Quinolyl)-N,N-Diethyl-Pentane-1,4-Diamine; (8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-Hydroxyacetyl)-10,13-Dimethyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-One; 2-Acetoxybenzoic Acid; N'-(7-Chloro-4-Quinolyl)-N,N-Diethylpentane-1,4-Diamine; (8S,9S,10R,11S,13S,14S,17R)-11,17-Dihydroxy-17-(2-Hydroxy-1-Oxoethyl)-10,13-Dimethyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-One
• Molecular Formula: C₄₈H₆₂ClN₃O₉
• Molecular Weight: 860.49
• CAS Registry Number: 78456-99-2
• SMILES: [C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)(CC4)C(=O)CO)C.C5=CC(=CC6=NC=CC(=C56)NC(CCCN(CC)CC)C)Cl.C7=C(C(=CC=C7)OC(=O)C)C(=O)O
• InChI: 1S/C21H28O5.C18H26ClN3.C9H8O4/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19;1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3;8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2-5H,1H3,(H,11,12)/t14-,15-,16-,18+,19-,20-,21-;;/m0../s1
• InChIKey: AJJJNPUIWCOZQN-OJJGEMKLSA-N

Properties

• Boiling point: 570.6°C at 760 mmHg (Cal.)
• Flash point: 313°C (Cal.)