(3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9beta,9abeta,10S*))-((2-((Bromoacetyl)Amino)Ethyl)Thio)-Acetic Acid 6-Ethenyldecahydro-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-3a,9-Propano-3aH-Cyclopentacycloocten-8-Yl Ester
[CAS# 76298-40-3]

Identification

• Name: (3aS-(3aalpha,4beta,5alpha,6alpha,8beta,9beta,9abeta,10S*))-((2-((Bromoacetyl)Amino)Ethyl)Thio)-Acetic Acid 6-Ethenyldecahydro-5-Hydroxy-4,6,9,10-Tetramethyl-1-Oxo-3a,9-Propano-3aH-Cyclopentacycloocten-8-Yl Ester
• Synonyms: Bromoacetyltiamulin
• Molecular Formula: C₂₆H₄₀BrNO₅S
• Molecular Weight: 558.57
• CAS Registry Number: 76298-40-3
• SMILES: [C@@H]2(C13C(C(C(OC(=O)CSCCNC(=O)CBr)CC(C(O)C1C)(C=C)C)(CC2)C)C(=O)CC3)C
• InChI: 1S/C26H40BrNO5S/c1-6-24(4)13-19(33-21(31)15-34-12-11-28-20(30)14-27)25(5)9-7-16(2)26(17(3)23(24)32)10-8-18(29)22(25)26/h6,16-17,19,22-23,32H,1,7-15H2,2-5H3,(H,28,30)/t16-,17?,19?,22?,23?,24?,25?,26?/m1/s1
• InChIKey: BFVZMKJRPHKXGG-YDTJOWTPSA-N

Properties

• Density: 1.311g/cm³ (Cal.)
• Boiling point: 646.97°C at 760 mmHg (Cal.)
• Flash point: 345.075°C (Cal.)