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Rostratin C

CAT: 0013-GTR19212419-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19212419-02Size:50 mg
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Description
Rostratin C is a cytotoxic disulfide compound with potent in vitro activity against human colon carcinoma HCT-116 cells, exhibiting an IC50 of 0.76 μg/mL. This natural product is a valuable research tool for studying apoptosis and cytotoxicity mechanisms in cancer biology, primarily in in vitro assays.
CAS Number
752236-18-3
Field of Research
Metabolism Research
Smiles
O=C1[C@@]23N ([C@@]4 ([C@] (C2) (C (=O) C[C@H] (OC) [C@@H]4O) [H]) [H]) C (=O) [C@]5 (N1[C@@]6 ([C@] (C5) (C (=O) C[C@H] (OC) [C@@H]6O) [H]) [H]) SS3
Molecular Formula
C20H24N2O8S2
Molecular Weight
484.54
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Rostratin C

Rostratin C is a diol, a lactam, an ether, an organic disulfide, a secondary alcohol, a bridged compound, a cyclic ketone and an organic heterohexacyclic compound. It has a role as a metabolite and an antineoplastic agent.

CAS Number752236-18-3
PubChem CID11248709
IUPAC Name(1R,4R,5R,6S,9S,11R,14R,15R,16S,19S)-5,15-dihydroxy-6,16-dimethoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
Molecular FormulaC20H24N2O8S2
Molecular Weight484.5
XLogP-2.6
Topological Polar Surface Area184
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity875
SMILES
CO[C@H]1CC(=O)[C@H]2C[C@@]34C(=O)N5[C@@H]6[C@H](C[C@]5(C(=O)N3[C@H]2[C@H]1O)SS4)C(=O)C[C@@H]([C@@H]6O)OC
InChI
InChI=1S/C20H24N2O8S2/c1-29-11-3-9(23)7-5-19-18(28)22-14-8(10(24)4-12(30-2)16(14)26)6-20(22,32-31-19)17(27)21(19)13(7)15(11)25/h7-8,11-16,25-26H,3-6H2,1-2H3/t7-,8-,11+,12+,13-,14-,15+,16+,19-,20-/m1/s1
InChIKey
WZZFRBNMRXVFNQ-UDLXUQTMSA-N
Chemical Structure
2D Structure
2D structure of Rostratin C
CAS: 752236-18-3
CID: 11248709
Formula: C20H24N2O8S2
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP3-2.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass484.09740808
Monoisotopic Mass484.09740808
Topological Polar Surface Area184 Ų
Heavy Atom Count32
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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