The Penicillin V Benzathine, with the CAS registry number 63690-57-3, is also known as 3,3-Dimethyl-7-oxo-6-[(phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid N,N'-bis(phenylmethyl)-1,2-ethanediamine (2:1) octahydrate. This chemical's molecular formula is C₁₆H₂₀N₂^.2(C₁₆H₁₈N₂O₅S)^.8(H₂O) and molecular weight is 1085.25. Its IUPAC name is called N,N'-dibenzylethane-1,2-diamine;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; tetrahydrate.

Physical properties of Penicillin V Benzathine: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Flash Point: 365.9 °C; (13)Enthalpy of Vaporization: 105 kJ/mol; (14)Boiling Point: 681.4 °C at 760 mmHg; (15)Vapour Pressure: 1.69E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]2N3C(=O)[C@@H](NC(=O)COc1ccccc1)[C@H]3SC2(C)C.O=C3N1[C@@H](C(=O)O)C(S[C@@H]1[C@@H]3NC(=O)COc2ccccc2)(C)C.c1ccccc1CNCCNCc2ccccc2
(2)InChI: InChI=1/2C16H18N2O5S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9;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/t2*11-,12+,14-;/m11./s1
(3)InChIKey: BBTOYUUSUQNIIY-ANPZCEIEBZ