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Name	Sultamicillin	EINECS	1312995-182-4
CAS No.	76497-13-7	Density	1.55 g/cm³
PSA	216.16000	LogP	1.45920
Solubility	N/A	Melting Point	190°
Formula	C₂₅H₃₀N₄O₉S₂	Boiling Point	907.7 °C at 760 mmHg
Molecular Weight	594.667	Flash Point	502.8 °C
Transport Information	N/A	Appearance	white to off-white crystalline powder
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[(aminophenylacetyl)amino]-3,3-dimethyl-7-oxo-,[[(3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl)carbonyl]oxy]methyl ester,S,S-dioxide, [2S-[2a(2R,5S),5a,6b(S*)]]-;4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid,6-[[(2R)-aminophenylacetyl]amino]-3,3-dimethyl-7-oxo-,[[[(2S,5R)-3,3-dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-yl]carbonyl]oxy]methylester, (2S,5R,6R)- (9CI);CP 49952;Unacid PD;Unasyn;VD 1827;	Article Data	1

Sultamicillin Synthetic route

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(benzylideneaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;	80%

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(t-butylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(2-furylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(3-pyridylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(2-chlorophenylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(4-chlorophenylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(2-nitrophenylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 1,1-dioxopenicillanoyloxymethyl 6-[D-α-(3-nitrophenylmethylidenaminophenylacetamido)]penicillanate

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
With girard's reagent P; toluene-4-sulfonic acid In methanol at 20℃; for 0.5h;

: 76247-39-7
iodomethyl penicillanate 1,1-dioxide

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.61 g / dimethylformamide / 2 h / 0 °C 2: p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 1.86 g / dimethylformamide / 2 h / 0 °C 2: 80 percent / p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 1.53 g / dimethylformamide / 2 h / 0 °C 2: p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme

: 69-52-3, 15497-42-4, 54579-43-0, 132437-57-1
ampicillin sodium salt

: 76497-13-7
sultamicillin T

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: dimethylformamide / 8 h / 0 °C 2: 1.93 g / dimethylformamide / 2 h / 0 °C 3: p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: dimethylformamide / 8 h / 0 °C 2: 1.79 g / dimethylformamide / 2 h / 0 °C 3: p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme
Multi-step reaction with 3 steps 1: dimethylformamide / 8 h / 0 °C 2: 1.81 g / dimethylformamide / 2 h / 0 °C 3: p-TsOH; Girard-P / methanol / 0.5 h / 20 °C View Scheme

Sultamicillin Specification

The Sultamicillin, with the CAS registry number 76497-13-7, has the IUPAC name of [(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate. For being a kind of white to yellowish white crystalline powder with little odour, it is easily soluble in carbinol or acetonitrile and slightly soluble in ethanol while insoluble in diethyl [ethyl] ether or normal hexane.

The physical properties of this chemical are as follows: (1)ACD/LogP: -0.29; (2)# of Rule of 5 Violations: 2; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 13.82; (7)#H bond acceptors: 13; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 10; (10)Polar Surface Area: 184.59; (11)Index of Refraction: 1.668; (12)Molar Refractivity: 142.38 cm³; (13)Molar Volume: 381.9 cm³; (14)Polarizability: 56.44 ×10^-24 cm³; (15)Surface Tension: 78.4 dyne/cm; (16)Density: 1.55 g/cm³; (17)Flash Point: 502.8 °C; (18)Enthalpy of Vaporization: 132.03 kJ/mol; (19)Boiling Point: 907.7 °C at 760 mmHg; (20)Vapour Pressure: 8.68E-34 mmHg at 25°C; (21)Exact Mass: 594.14542; (22)MonoIsotopic Mass: 594.14542; (23)Topological Polar Surface Area: 216; (24)Heavy Atom Count: 40; (25)Complexity: 1240.

As to its usage, it is widely applied in pharmaceutics. It could be used as semisynthetic penicillin which has the function of antibiosis to pneumococcus, enterococcus, colibacillus, Staphylococcus, Bacillus influenzae and others. And this chemical also applied as the anti-infections medicines.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OCOC(=O)C4C(S(=O)(=O)C5N4C(=O)C5)(C)C)C
(2)Isomeric SMILES: CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)[C@H]4C(S(=O)(=O)[C@H]5N4C(=O)C5)(C)C)C
(3)InChI: InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1
(4)InChIKey: OPYGFNJSCUDTBT-PMLPCWDUSA-N

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