3beta,5alpha,6beta,17-Tetrahydroxy-16alpha-Methylpregnan-20-One 3-Acetate
[CAS# 50629-89-5]

Identification

• Name: 3beta,5alpha,6beta,17-Tetrahydroxy-16alpha-Methylpregnan-20-One 3-Acetate
• Synonyms: Acetic Acid [(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-17-Acetyl-5,6,17-Trihydroxy-10,13,16-Trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,5R,6R,8R,9S,10R,13S,14S,16R,17R)-17-Ethanoyl-5,6,17-Trihydroxy-10,13,16-Trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Yl] Ethanoate; 3Beta,5Alpha,6Beta,17-Tetrahydroxy-16Alpha-Methylpregnan-20-One 3-Acetate
• Molecular Formula: C₂₄H₃₈O₆
• Molecular Weight: 422.56
• CAS Registry Number: 50629-89-5
• EINECS: 256-665-4
• SMILES: [C@]34([C@H]([C@H]1[C@@H]([C@@]2([C@@]([C@@H](C1)O)(C[C@@H](OC(=O)C)CC2)O)C)CC3)C[C@H]([C@@]4(C(=O)C)O)C)C
• InChI: 1S/C24H38O6/c1-13-10-19-17-11-20(27)23(28)12-16(30-15(3)26)6-8-21(23,4)18(17)7-9-22(19,5)24(13,29)14(2)25/h13,16-20,27-29H,6-12H2,1-5H3/t13-,16+,17-,18+,19+,20-,21-,22+,23+,24+/m1/s1
• InChIKey: GPUSZBZFXMIRDS-MZVKURBCSA-N

Properties

• Density: 1.227g/cm³ (Cal.)
• Boiling point: 525.19°C at 760 mmHg (Cal.)
• Flash point: 170.743°C (Cal.)