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MCC950 sodium salt

CAT: 0862-GL1674-50mgSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0862-GL1674-50mgSize:50 mg
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CAS Number
256373-96-3
HS Code
2935909099
Purity
97.00%
Molecular Formula
C20H23N2NaO5S
Molecular Weight
426.5
Storage Conditions
-20°C
Hazardous Class
Not hazardous

Chemical Information

Mcc-950 sodium
CAS Number256373-96-3
PubChem CID91826093
IUPAC Namesodium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylazanide
Molecular FormulaC20H23N2NaO5S
Molecular Weight426.5
Topological Polar Surface Area106
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity690
SMILES
CC(C)(C1=COC(=C1)S(=O)(=O)[N-]C(=O)NC2=C3CCCC3=CC4=C2CCC4)O.[Na+]
InChI
InChI=1S/C20H24N2O5S.Na/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18;/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23);/q;+1/p-1
InChIKey
LFQQNXFKPNZRFT-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Mcc-950 sodium
CAS: 256373-96-3
CID: 91826093
Formula: C20H23N2NaO5S
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass426.12253729
Monoisotopic Mass426.12253729
Topological Polar Surface Area106 Ų
Heavy Atom Count29
Formal Charge0
Complexity690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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sc-505904MCC950 sodium salt
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