bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid) benzyl[2-(benzylamino)ethyl]amine hydrate

• ChemBase ID: 131048
• Molecular Formular: C48H58N6O9S2
• Molecular Mass: 927.13892
• Monoisotopic Mass: 926.37066947
• SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc1ccccc1)C(=O)O)C.CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)Cc1ccccc1)C(=O)O)C.c1ccc(cc1)CNCCNCc1ccccc1.O
• Canonical SMILES: C(NCc1ccccc1)CNCc1ccccc1.O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Cc1ccccc1.O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)Cc1ccccc1.O
• InChI: InChI=1S/2C16H18N2O4S.C16H20N2.H2O/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2;1H2/t2*11-,12+,14-;;/m11../s1
• InChIKey: OODAAHXHBAWPJQ-ZLOILWTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid) benzyl[2-(benzylamino)ethyl]amine hydrate
• IUPAC Traditional name: benzathine bis(penicillin G) hydrate
• Synonyms: Penicillin G benzathine salt hydrate; 苄青霉素 苄星青霉素盐 水合物; 青霉素 G 苄星青霉素盐 水合物

Database IDs

• CAS Number: 1538-09-6
• EC Number: 216-260-5
• MDL Number: MFCD11045933
• PubChem SID: 162225326
• PubChem CID: 22298952

CALCULATED PROPERTIES

• Log P: 1.080678
• Molar Refractivity: 84.5278 cm^3
• Polarizability: 33.347446 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false
• Acid pKa: 3.5292811
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8828292
• LogD (pH = 7.4): -2.2857618

PROPERTIES

Safety Information

• RTECS: XH9425000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-42/43
• Safety Statements: 36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334
• GHS Precautionary statements: P261-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves