21-(4-(2,6-di-1-Pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methylpregna-1,4,9(11)-triene-3,20-dione monomethanesulfonate
[CAS# 110101-67-2]

Identification

• Name: 21-(4-(2,6-di-1-Pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl)-16-methylpregna-1,4,9(11)-triene-3,20-dione monomethanesulfonate
• Synonyms: (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-Di1-Pyrrolidinyl-4-Pyrimidinyl)-1-Piperazinyl]-1-Oxoethyl]-10,13,16-Trimethyl-6,7,8,12,14,15,16,17-Octahydrocyclopenta[A]Phenanthren-3-One; Methanesulfonic Acid; (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-Dipyrrolidin-1-Ylpyrimidin-4-Yl)Piperazin-1-Yl]Ethanoyl]-10,13,16-Trimethyl-6,7,8,12,14,15,16,17-Octahydrocyclopenta[A]Phenanthren-3-One; Methanesulfonic Acid; Tirilazad Mesylate [Usan]
• Molecular Formula: C₃₉H₅₆N₆O₅S
• Molecular Weight: 720.97
• CAS Registry Number: 110101-67-2
• SMILES: [C@H]12[C@H]8C(=CC[C@@]1([C@H]([C@@H](C2)C)C(=O)CN3CCN(CC3)C4=CC(=NC(=N4)N5CCCC5)N6CCCC6)C)[C@@]7(C(=CC(=O)C=C7)CC8)C.C[S](=O)(=O)O
• InChI: 1S/C38H52N6O2.CH4O3S/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44;1-5(2,3)4/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3;1H3,(H,2,3,4)/t26-,29-,31+,35-,37+,38+;/m1./s1
• InChIKey: HPZOOQSXPMEJBV-ODCFVKFUSA-N

Properties

• Boiling point: 812.9°C at 760 mmHg (Cal.)
• Flash point: 445.4°C (Cal.)