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3-epi-Resibufogenin

CAT: 0013-GTR19237386-01Size: 50 mgDry Ice: NoHazardous: No
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Description
3-epi-Resibufogenin is a cytotoxic biotransformation product of Resibufogenin, generated by Actinomucor elegans AS 3.2778. This small molecule exhibits anticancer activity in vitro, with IC50 values of 42.5 μM against A549 and 48.4 μM against H1299 lung cancer cell lines.
CAS Number
36121-79-6
Field of Research
Cell Biology
Smiles
C[C@]12[C@]3 ([C@] (O3) (C[C@@H]1C=4C=CC (=O) OC4) [H]) [C@]5 ([C@] (CC2) ([C@]6 (C) [C@] (CC5) (C[C@H] (O) CC6) [H]) [H]) [H]
Molecular Formula
C24H32O4
Molecular Weight
384.51
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

3-epi-Resibufogenin

5-[(1R,2S,4R,6R,7R,10S,11S,14R,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one has been reported in Bufo bufo with data available.

CAS Number36121-79-6
PubChem CID70684536
IUPAC Name5-[(1R,2S,4R,6R,7R,10S,11S,14R,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Molecular FormulaC24H32O4
Molecular Weight384.5
XLogP3.7
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity785
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O
InChI
InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16-,17+,18-,19-,20-,22+,23-,24-/m1/s1
InChIKey
ATLJNLYIJOCWJE-GBXHWQOESA-N
Chemical Structure
2D Structure
2D structure of 3-epi-Resibufogenin
CAS: 36121-79-6
CID: 70684536
Formula: C24H32O4
MW: 384.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight384.5
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass384.23005950
Monoisotopic Mass384.23005950
Topological Polar Surface Area59.1 Ų
Heavy Atom Count28
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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