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DA 1131

CAT: 0013-GTR19200415-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19200415-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
DA 1131 is a novel carbapenem antibiotic for research use. It is metabolized in the kidneys by the enzyme dehydropeptidase I. This compound is utilized in microbiological and pharmacological studies to investigate antibiotic stability and efficacy in both in vitro and in vivo models.
CAS Number
169285-98-7
Field of Research
Infectious Disease & Virology
Smiles
[H][C@]12[C@@H] (C) C (S[C@@H]3CN[C@@H] (C3) \C=C\CNS (C) (=O) =O) =C (N1C (=O) [C@]2 ([H]) [C@@H] (C) O) C (O) =O |c:19|
Molecular Formula
C18H27N3O6S2
Molecular Weight
445.55
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DA 1131

structure in first source

CAS Number169285-98-7
PubChem CID6442276
IUPAC Name(4R,5S)-6-(1-hydroxyethyl)-3-[(3S,5S)-5-[(E)-3-(methanesulfonamido)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular FormulaC18H27N3O6S2
Molecular Weight445.6
XLogP-2.5
Topological Polar Surface Area170
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count29
Formal Charge0
Complexity850
SMILES
C[C@@H]1[C@@H]2C(C(=O)N2C(=C1S[C@H]3C[C@H](NC3)/C=C/CNS(=O)(=O)C)C(=O)O)C(C)O
InChI
InChI=1S/C18H27N3O6S2/c1-9-14-13(10(2)22)17(23)21(14)15(18(24)25)16(9)28-12-7-11(19-8-12)5-4-6-20-29(3,26)27/h4-5,9-14,19-20,22H,6-8H2,1-3H3,(H,24,25)/b5-4+/t9-,10?,11-,12+,13?,14-/m1/s1
InChIKey
UXCCOLVNQUBDAJ-FGQVXFQSSA-N
Chemical Structure
2D Structure
2D structure of DA 1131
CAS: 169285-98-7
CID: 6442276
Formula: C18H27N3O6S2
MW: 445.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight445.6
XLogP3-2.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass445.13412794
Monoisotopic Mass445.13412794
Topological Polar Surface Area170 Ų
Heavy Atom Count29
Formal Charge0
Complexity850
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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