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Serrin A

CAT: 0013-GTR19180597Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180597Size:5 mg
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Description
Serrin A exhibits weak to moderate cytotoxic effects, with IC50 values below 10 μM, in assays against two human cancer cell lines. This small molecule is a candidate for in vitro pharmacological research in oncology, particularly for studying cytotoxic mechanisms.
CAS Number
845959-98-0
Smiles
CCO[C@@H]1OC (O) [C@]23[C@H]1C (C) (C) CC[C@@H]2OC (=O) [C@@]12C[C@@H] (CC[C@@H]31) C (=C) C2=O
Molecular Formula
C22H30O6
Molecular Weight
390.47
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Serrin A
CAS Number845959-98-0
PubChem CID11269305
IUPAC Name(1S,4S,8R,9R,12R,13S,16R)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Molecular FormulaC22H30O6
Molecular Weight390.5
XLogP3.2
Topological Polar Surface Area82.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity758
SMILES
CCO[C@H]1[C@H]2[C@@]3([C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O[C@H]3CCC2(C)C)C(O1)O
InChI
InChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,17-,19?,21+,22+/m1/s1
InChIKey
BYOLCBRZEMRXHS-BGPRIOEDSA-N
Chemical Structure
2D Structure
2D structure of Serrin A
CAS: 845959-98-0
CID: 11269305
Formula: C22H30O6
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass390.20423867
Monoisotopic Mass390.20423867
Topological Polar Surface Area82.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity758
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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