3-[2-[(10R,11S,13S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-2-Oxoethyl]Sulfanylpropanoic Acid
[CAS# 114967-88-3]

Identification

• Name: 3-[2-[(10R,11S,13S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[a]Phenanthren-17-Yl]-2-Oxoethyl]Sulfanylpropanoic Acid
• Synonyms: 3-[2-[(10R,11S,13S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxo-Ethyl]Sulfanylpropanoic Acid; 3-[[2-[(10R,11S,13S,17R)-11,17-Dihydroxy-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Oxoethyl]Thio]Propanoic Acid; 3-[[2-[(10R,11S,13S,17R)-11,17-Dihydroxy-3-Keto-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]-2-Keto-Ethyl]Thio]Propionic Acid
• Molecular Formula: C₂₄H₃₄O₆S
• Molecular Weight: 450.59
• CAS Registry Number: 114967-88-3
• SMILES: [C@]14([C@](O)(CCC1C3C([C@@]2(C(=CC(=O)CC2)CC3)C)[C@@H](O)C4)C(=O)CSCCC(=O)O)C
• InChI: 1S/C24H34O6S/c1-22-8-5-15(25)11-14(22)3-4-16-17-6-9-24(30,19(27)13-31-10-7-20(28)29)23(17,2)12-18(26)21(16)22/h11,16-18,21,26,30H,3-10,12-13H2,1-2H3,(H,28,29)/t16?,17?,18-,21?,22-,23-,24-/m0/s1
• InChIKey: XDGQFAAXMMOJNT-YBIJMBQPSA-N

Properties

• Density: 1.324g/cm³ (Cal.)
• Boiling point: 663.386°C at 760 mmHg (Cal.)
• Flash point: 355.003°C (Cal.)