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Chemistry

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Also known as: Unasyn (tn), 2m66qx49zz, Sultamicillin tosilate hydrate, Sultamicillin tosilate dihydrate, Sultamicillin tosilate hydrate (jp17), Sultamicillin tosilate hydrate [jan]

Molecular Formula

C₃₂H₄₂N₄O₁₄S₃

Molecular Weight

802.9 g/mol

InChI Key

KNVDAMRBJYZXRW-ZAKZIJIGSA-N

FDA UNII

2M66QX49ZZ

1 2D Structure

Sultamicillin Tosilate Dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-46-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;4-methylbenzenesulfonic acid;dihydrate

2.1.2 InChI

InChI=1S/C25H30N4O9S2.C7H8O3S.2H2O/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;1-6-2-4-7(5-3-6)11(8,9)10;;/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31);2-5H,1H3,(H,8,9,10);2*1H2/t14-,15-,16-,17+,18+,21-;;;/m1.../s1

2.1.3 InChI Key

KNVDAMRBJYZXRW-ZAKZIJIGSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.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.O.O

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.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.O.O

2.2 Other Identifiers

2.2.1 UNII

2M66QX49ZZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Unasyn (tn)

2. 2m66qx49zz

3. Sultamicillin Tosilate Hydrate

4. Sultamicillin Tosilate Dihydrate

5. Sultamicillin Tosilate Hydrate (jp17)

6. Sultamicillin Tosilate Hydrate [jan]

7. D01668

8. Sultamicillin Tosilate Dihydrate [who-dd]

9. Q27254937

10. Sultamicillin Tosilate Dihydrate [ep Monograph]

2.4 Create Date

2005-10-11

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₄₂N₄O₁₄S₃
Molecular Weight	802.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	10
Exact Mass	802.18596555 g/mol
Monoisotopic Mass	802.18596555 g/mol
Topological Polar Surface Area	281 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1450
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4