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3-Oxo-resibufogenin

CAT: 0931-TN8100-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8100-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
62859-80-7
Bioactivity
3-Oxo-resibufogenin is a bufadienolide with significant biological activity, exhibiting potential anticancer properties.
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)(CC(=O)CC6)[H])[H])[H]
Molecular Formula
C24H30O4
Molecular Weight
382.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

3-Oxo-resibufogenin
CAS Number62859-80-7
PubChem CID44559631
IUPAC Name(1R,2S,4R,6R,7R,10S,11S,16R)-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-one
Molecular FormulaC24H30O4
Molecular Weight382.5
XLogP3.3
Topological Polar Surface Area55.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity826
SMILES
C[C@]12CCC(=O)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
InChI
InChI=1S/C24H30O4/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/h3,6,13,15,17-20H,4-5,7-12H2,1-2H3/t15-,17+,18-,19-,20-,22+,23-,24-/m1/s1
InChIKey
LNIOBQJVCREXJD-LPPFXQTFSA-N
Chemical Structure
2D Structure
2D structure of 3-Oxo-resibufogenin
CAS: 62859-80-7
CID: 44559631
Formula: C24H30O4
MW: 382.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight382.5
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass382.21440943
Monoisotopic Mass382.21440943
Topological Polar Surface Area55.9 Ų
Heavy Atom Count28
Formal Charge0
Complexity826
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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