Basic information
- Name:
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2R)-2-amino-2-phenylacetyl]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)-
- Superlist Name:
- Sultamicillin
- CAS No.:
76497-13-7
- Molecular Structure:
![Molecular Structure of 76497-13-7 (4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid, 6-[[(2R)-2-amino-2-phenylacetyl]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)-)](http://www.lookchem.com/300w/2010/0712/76497-13-7.jpg)
- Formula:
- C25H30N4O9S2
- Molecular Weight:
- 594.65
- 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;
- Density:
- 1.55 g/cm3
- Boiling Point:
- 907.7 °C at 760 mmHg
- Flash Point:
- 502.8 °C
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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