Estromustine
[CAS# 62899-40-5]

Identification

• Name: Estromustine
• Synonyms: N,N-Bis(2-Chloroethyl)Carbamic Acid [(8R,9S,13S,14S)-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl] Ester; N,N-Bis(2-Chloroethyl)Carbamic Acid [(8R,9S,13S,14S)-17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-3-Yl] Ester; 3-(((Bis(2-Chloroethyl)Amino)Carbonyl)Oxy)Estra-1,3,5(10)-Trien-17-One
• Molecular Formula: C₂₃H₂₉Cl₂NO₃
• Molecular Weight: 438.39
• CAS Registry Number: 62899-40-5
• SMILES: [C@H]24[C@H]1[C@@](C(=O)CC1)(CC[C@@H]2C3=CC=C(OC(=O)N(CCCl)CCCl)C=C3CC4)C
• InChI: 1S/C23H29Cl2NO3/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27/h3,5,14,18-20H,2,4,6-13H2,1H3/t18-,19-,20+,23+/m1/s1
• InChIKey: AXWYROHIFVWHMR-UGTOYMOASA-N

Properties

• Density: 1.249g/cm³ (Cal.)
• Boiling point: 564.712°C at 760 mmHg (Cal.)
• Flash point: 295.327°C (Cal.)