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Sch 33440

CAT: 0931-T34568-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34568-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81036-52-4
Target
Others
Related Pathways
Others
Bioactivity
Sch 33440 is a bioactive chemical.
Smiles
[H][C@]12SC(SCCCN)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O |c:8|
Molecular Formula
C11H16N2O4S2
Molecular Weight
304.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Sch 33440

structure given in first source

CAS Number81036-52-4
PubChem CID44144509
IUPAC Name(5R)-3-(3-aminopropylsulfanyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular FormulaC11H16N2O4S2
Molecular Weight304.4
XLogP-2.1
Topological Polar Surface Area154
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count19
Formal Charge0
Complexity440
SMILES
C[C@H](C1[C@@H]2N(C1=O)C(=C(S2)SCCCN)C(=O)O)O
InChI
InChI=1S/C11H16N2O4S2/c1-5(14)6-8(15)13-7(10(16)17)11(19-9(6)13)18-4-2-3-12/h5-6,9,14H,2-4,12H2,1H3,(H,16,17)/t5-,6?,9-/m1/s1
InChIKey
YOAVOLGOENHMIX-FVBJLOSNSA-N
Chemical Structure
2D Structure
2D structure of Sch 33440
CAS: 81036-52-4
CID: 44144509
Formula: C11H16N2O4S2
MW: 304.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.4
XLogP3-2.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass304.05514934
Monoisotopic Mass304.05514934
Topological Polar Surface Area154 Ų
Heavy Atom Count19
Formal Charge0
Complexity440
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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