(6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
[CAS# 139914-00-4]

Identification

• Name: (6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-8-Oxo-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Synonyms: (6R,7R)-3-[[[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Amino]-Oxomethoxy]Methyl]-8-Oxo-7-[(1-Oxo-2-Phenylethyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-8-Keto-7-[(2-Phenylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid; (6R,7R)-3-[[4-[Bis(2-Chloroethyl)Amino]Phenyl]Carbamoyloxymethyl]-8-Oxo-7-(2-Phenylethanoylamino)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₂₇H₂₈Cl₂N₄O₆S
• Molecular Weight: 607.51
• CAS Registry Number: 139914-00-4
• SMILES: [C@@H]13N(C(=C(CS1)COC(=O)NC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)O)C([C@H]3NC(=O)CC4=CC=CC=C4)=O
• InChI: 1S/C27H28Cl2N4O6S/c28-10-12-32(13-11-29)20-8-6-19(7-9-20)30-27(38)39-15-18-16-40-25-22(24(35)33(25)23(18)26(36)37)31-21(34)14-17-4-2-1-3-5-17/h1-9,22,25H,10-16H2,(H,30,38)(H,31,34)(H,36,37)/t22-,25-/m1/s1
• InChIKey: YPVMPWUFEGUJOE-RCZVLFRGSA-N

Properties

• Density: 1.5g/cm³ (Cal.)
• Boiling point: 866.591°C at 760 mmHg (Cal.)
• Flash point: 477.897°C (Cal.)