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MS4

CAT: 0013-GTR19209338-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209338-01Size:25 mg
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Description
MS4 is a novel synthetic glucocorticoid receptor agonist exhibiting potent anti-inflammatory effects. Research indicates it maintains efficacy in cellular and animal models of inflammation while demonstrating a reduced adverse impact on pancreatic islet cells compared to classical glucocorticoids.
CAS Number
1166869-57-3
Smiles
C[C@@]12[C@] ([C@]3 ([C@] ([C@@H] (O) C1) ([C@]4 (C) C (CC3) =CC (=O) CC4) [H]) [H]) (CC[C@@]2 (C (CSC5=NC=6C (S5) =CC=CC6) =O) O) [H]
Molecular Formula
C28H33NO4S2
Molecular Weight
511.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CAS Number1166869-57-3
PubChem CID44156980
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC28H33NO4S2
Molecular Weight511.7
XLogP4.7
Topological Polar Surface Area141
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count35
Formal Charge0
Complexity940
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CSC5=NC6=CC=CC=C6S5)O)C)O
InChI
InChI=1S/C28H33NO4S2/c1-26-11-9-17(30)13-16(26)7-8-18-19-10-12-28(33,27(19,2)14-21(31)24(18)26)23(32)15-34-25-29-20-5-3-4-6-22(20)35-25/h3-6,13,18-19,21,24,31,33H,7-12,14-15H2,1-2H3/t18-,19-,21-,24+,26-,27-,28-/m0/s1
InChIKey
UMZHTAZBBMHXSX-ALCUMQOQSA-N
Chemical Structure
2D Structure
2D structure of (8S,9S,10R,11S,13S,14S,17R)-17-[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CAS: 1166869-57-3
CID: 44156980
Formula: C28H33NO4S2
MW: 511.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.7
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass511.18510088
Monoisotopic Mass511.18510088
Topological Polar Surface Area141 Ų
Heavy Atom Count35
Formal Charge0
Complexity940
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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