[(3R,19R)-9-amino-2,5,10,14-tetraoxo-11,13-dioxa-18-thia-1,4-diaza-12-zincatricyclo[13.4.0.03,19]nonadec-15-en-16-yl]methyl acetate

• ChemBase ID: 156716
• Molecular Formular: C16H19N3O8SZn
• Molecular Mass: 478.78236
• Monoisotopic Mass: 477.01842758
• SMILES: CC(=O)OCC1=C2C(=O)O[Zn]OC(=O)C(CCCC(=O)N[C@@H]3[C@H](N2C3=O)SC1)N
• Canonical SMILES: CC(=O)OCC1=C2C(=O)O[Zn]OC(=O)C(N)CCCC(=O)N[C@@H]3[C@@H](SC1)N2C3=O
• InChI: InChI=1S/C16H21N3O8S.Zn/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+2/p-2/t9?,11-,14-;/m1./s1
• InChIKey: TVMXJQZBKOMFQK-BJIHTTGYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,19R)-9-amino-2,5,10,14-tetraoxo-11,13-dioxa-18-thia-1,4-diaza-12-zincatricyclo[13.4.0.0^3,^1^9]nonadec-15-en-16-yl]methyl acetate
• IUPAC Traditional name: [(3R,19R)-9-amino-2,5,10,14-tetraoxo-11,13-dioxa-18-thia-1,4-diaza-12-zincatricyclo[13.4.0.0^3,^1^9]nonadec-15-en-16-yl]methyl acetate
• Synonyms: Cephalosporin C zinc salt

Database IDs

• CAS Number: 59143-60-1
• EC Number: 261-624-9
• MDL Number: MFCD00153937
• PubChem SID: 162250853
• PubChem CID: 16219110

CALCULATED PROPERTIES

• Acid pKa: 10.345199
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.0738916
• LogD (pH = 7.4): -2.6131587
• Log P: -2.4176
• Molar Refractivity: 93.572 cm^3
• Polarizability: 40.86498 Å^3
• Polar Surface Area: 154.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 22-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (TLC)
• Impurities: ≤10% water
• Empirical Formula (Hill Notation): C16H19N3O8SZn