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Arenobufagin

CAT: 0926-FA74189-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FA74189-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
464-74-4
MDL Number
MFCD01740820
Smiles
C[C@]12CC[C@@H] (C[C@H]1CC[C@@H]3[C@@H]2[C@@H] (C (=O) [C@]4 ([C@@]3 (CC[C@@H]4C5=COC (=O) C=C5) O) C) O) O
Molecular Formula
C24H32O6
Molecular Weight
416.51 g/mol
Controlled
No

Chemical Information

Arenobufagin

Arenobufagin is a steroid lactone. It is functionally related to a bufanolide.

CAS Number464-74-4
PubChem CID12305198
IUPAC Name5-[(3S,5R,8R,9S,10S,11S,13R,14S,17R)-3,11,14-trihydroxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular FormulaC24H32O6
Molecular Weight416.5
XLogP1.7
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity847
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2[C@@H](C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
InChI
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1
InChIKey
JGDCRWYOMWSTFC-AZGSIFHYSA-N
Chemical Structure
2D Structure
2D structure of Arenobufagin
CAS: 464-74-4
CID: 12305198
Formula: C24H32O6
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass416.21988874
Monoisotopic Mass416.21988874
Topological Polar Surface Area104 Ų
Heavy Atom Count30
Formal Charge0
Complexity847
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

Alternative Products

CatalogName
MBS3611441-01Arenobufagin
GTR19227062-01Arenobufagin (Arenobufogenin)
HY-N0876RArenobufagin (Standard)
371186Arenobufagin discontinued
MBS5760142Arenobufagin 3-hemisuberate

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