3β-17-Imino-androst-5-en-3-ol Acetate Dimer

CAS: 1613026-24-6

Ref. TR-I399805

Product Information

• Name: 3β-17-Imino-androst-5-en-3-ol Acetate Dimer
• Synonyms: 3BETA-17-IMINO-ANDROST-5-EN-3-OL ACETATE DIMER

Description

Applications 3β-17-Imino-androst-5-en-3-ol Acetate Dimer is an impurity of Abiraterone (A108490), a steroidal cytochrome P 450 17α-hydroxylase-17,20-lyase inhibitor (CYP17). Abiraterone is currently undergoing phase II clinical trials as a potential drug for the treatment of androgen-dependent prostate cancer.
References Denis, L., et al.: Cancer, 72, 3888 (1993), Potter, G.A., et al.: J. Med. Chem., 38, 2463 (1995), Denmeade, S., et al.: Nat. Rev., 2, 389(2002), Scher, H., et al.: J. Clin. Oncol., 23, 8253 (2005)

• Brand: TRC

Chemical properties

• Molecular weight: 656.94
• Formula: C₄₂H₆₀N₂O₄
• Color/Form: Neat
• InChI: InChI=1S/C42H60N2O4/c1-25(45)47-29-15-19-39(3)27(23-29)7-9-31-33-11-13-37(41(33,5)21-17-35(31)39)43-44-38-14-12-34-32-10-8-28-24-30(48-26(2)46)16-20-40(28,4)36(32)18-22-42(34,38)6/h7-8,29-36H,9-24H2,1-6H3/b43-37+,44-38+/t29-,30-,31-,32-,33-,34-,35-,36-,39-,40-,41-,42-/m0/s1
• InChI key: InChIKey=AHDQJVGOXSKEFD-BQWVFWBMSA-N
• SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC/C(=N\N=C5/CC[C@H]6[C@@H]7CC=C8C[C@@H](OC(C)=O)CC[C@]8(C)[C@H]7CC[C@]56C)[C@@]4(C)CC[C@@H]32)C1