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Digitoxigenin

CAT: 1596-AR-D07076-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D07076-02Size:25 Units
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CAS Number
143-62-4
Molecular Formula
C23H34O4
Molecular Weight
374.52
API Name
Digitoxin

Chemical Information

Digitoxigenin

Digitoxigenin is a 5beta-cardenolide that is 5beta-cardanolide with hydroxy substituents at the 3beta- and 14beta-positions and double bond unsaturation at C(20)-C(22). It is a 3beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.

CAS Number143-62-4
PubChem CID4369270
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC23H34O4
Molecular Weight374.5
XLogP2.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity686
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
InChIKey
XZTUSOXSLKTKJQ-CESUGQOBSA-N
Chemical Structure
2D Structure
2D structure of Digitoxigenin
CAS: 143-62-4
CID: 4369270
Formula: C23H34O4
MW: 374.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.5
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass374.24570956
Monoisotopic Mass374.24570956
Topological Polar Surface Area66.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity686
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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