[(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl] 2-Bromoacetate
[CAS# 31702-65-5]

Identification

• Name: [(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[a]Phenanthren-3-Yl] 2-Bromoacetate
• Synonyms: 2-Bromoacetic Acid [(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; 2-Bromoacetic Acid [(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-17-(5-Keto-2H-Furan-3-Yl)-10,13-Dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] Ester; [(3S,5R,8R,9S,10S,13R,17R)-14-Hydroxy-10,13-Dimethyl-17-(5-Oxo-2H-Furan-3-Yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-Tetradecahydrocyclopenta[A]Phenanthren-3-Yl] 2-Bromoethanoate
• Molecular Formula: C₂₅H₃₅BrO₅
• Molecular Weight: 495.45
• CAS Registry Number: 31702-65-5
• SMILES: [C@H]13[C@@H]([C@@]2([C@H](CC1)C[C@@H](OC(=O)CBr)CC2)C)CC[C@]4(C3(O)CC[C@@H]4C5=CC(OC5)=O)C
• InChI: 1S/C25H35BrO5/c1-23-8-5-17(31-22(28)13-26)12-16(23)3-4-20-19(23)6-9-24(2)18(7-10-25(20,24)29)15-11-21(27)30-14-15/h11,16-20,29H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20-,23+,24-,25?/m1/s1
• InChIKey: NINRIIHMWQEVEA-NHODDBOBSA-N

Properties

• Density: 1.382g/cm³ (Cal.)
• Boiling point: 594.685°C at 760 mmHg (Cal.)
• Flash point: 313.455°C (Cal.)