(5R-(3(R*),5-alpha,6-alpha(S*)))-3-((2-((3-((2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)Amino)-1-Oxopropyl)Amino)Ethyl)Thio)-6-(1 -Hydroxyethyl)-7-Oxo-1-Azabicyclo(3.2.0)Hept-2-Ene-2-Carboxylic Acid
[CAS# 82475-10-3]

Identification

• Name: (5R-(3(R*),5-alpha,6-alpha(S*)))-3-((2-((3-((2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl)Amino)-1-Oxopropyl)Amino)Ethyl)Thio)-6-(1 -Hydroxyethyl)-7-Oxo-1-Azabicyclo(3.2.0)Hept-2-Ene-2-Carboxylic Acid
• Synonyms: (5R,6S)-3-[2-[3-[[(2R)-2,4-Dihydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethylsulfanyl]-6-(1-Hydroxyethyl)-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid; (5R,6S)-3-[2-[[3-[[(2R)-2,4-Dihydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethylthio]-6-(1-Hydroxyethyl)-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid; (5R,6S)-3-[2-[3-[[(2R)-2,4-Dihydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethylthio]-6-(1-Hydroxyethyl)-7-Keto-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid
• Molecular Formula: C₂₀H₃₁N₃O₈S
• Molecular Weight: 473.54
• CAS Registry Number: 82475-10-3
• SMILES: [C@H]12N(C(=O)[C@@H]1[C@@H](O)C)C(=C(SCCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C)C2)C(=O)O
• InChI: 1S/C20H31N3O8S/c1-10(25)14-11-8-12(15(19(30)31)23(11)18(14)29)32-7-6-21-13(26)4-5-22-17(28)16(27)20(2,3)9-24/h10-11,14,16,24-25,27H,4-9H2,1-3H3,(H,21,26)(H,22,28)(H,30,31)/t10-,11+,14+,16-/m0/s1
• InChIKey: HNLNYXRYILRJHY-CIGZNWKYSA-N

Properties

• Density: 1.444g/cm³ (Cal.)
• Boiling point: 877.597°C at 760 mmHg (Cal.)
• Flash point: 484.553°C (Cal.)