11beta,17,21-Trihydroxypregn-4-Ene-3,20-Dione 17-Benzoate
[CAS# 28956-89-0]

Identification

• Name: 11beta,17,21-Trihydroxypregn-4-Ene-3,20-Dione 17-Benzoate
• Synonyms: Benzoic Acid [(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-17-(2-Hydroxy-1-Oxoethyl)-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl] Ester; Benzoic Acid [(8S,9S,10R,11S,13S,14S,17R)-17-Glycoloyl-11-Hydroxy-3-Keto-10,13-Dimethyl-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl] Ester; [(8S,9S,10R,11S,13S,14S,17R)-11-Hydroxy-17-(2-Hydroxyethanoyl)-10,13-Dimethyl-3-Oxo-2,6,7,8,9,11,12,14,15,16-Decahydro-1H-Cyclopenta[A]Phenanthren-17-Yl] Benzoate
• Molecular Formula: C₂₈H₃₄O₆
• Molecular Weight: 466.57
• CAS Registry Number: 28956-89-0
• EINECS: 249-328-8
• SMILES: [C@H]35[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](OC(=O)C4=CC=CC=C4)(CC5)C(=O)CO)C
• InChI: 1S/C28H34O6/c1-26-12-10-19(30)14-18(26)8-9-20-21-11-13-28(23(32)16-29,27(21,2)15-22(31)24(20)26)34-25(33)17-6-4-3-5-7-17/h3-7,14,20-22,24,29,31H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
• InChIKey: LPEYMYDYPGRLBU-YGZHYJPASA-N

Properties

• Density: 1.29g/cm³ (Cal.)
• Boiling point: 638.456°C at 760 mmHg (Cal.)
• Flash point: 211.025°C (Cal.)