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DA 1131

CAT: 0931-T23939-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T23939-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
169285-98-7
Target
Antibiotic, Antibacterial, Others
Related Pathways
Others, Microbiology/Virology
Bioactivity
DA 1131 is a new carbapenem antibiotic. It undergoes renal metabolism by renal dehydropeptidase I.
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
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

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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