Digitoxigenin

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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 Number	143-62-4
PubChem CID	4369270
IUPAC Name	3-[(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 Formula	C23H34O4
Molecular Weight	374.5
XLogP	2.6
Topological Polar Surface Area	66.8
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	27
Formal Charge	0
Complexity	686

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

CAS: 143-62-4

CID: 4369270

Formula: C23H34O4

MW: 374.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	374.5
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	374.24570956
Monoisotopic Mass	374.24570956
Topological Polar Surface Area	66.8 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	686
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Related Products

Catalog	Name
AR-D02651-01	Digoxigenin
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562196	Digitoxigenin
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D26020-01	Digitoxigenin 99%
GWB-A48488	Anti- Digitoxigenin Antibody
HY-N12438-01	3-epi-Digitoxigenin
367405	Digitoxigenin (Not for Export EU) discontinued
446933-01	Digitoxigenin Mono-β-D-digitoxoside
TRC-D556650-25MG	20,22-Dihydro-digitoxigenin
MBS5796560	Digitoxigenin (Thevetigenin; Echujetin; Cerberigenin)

Digitoxigenin

Chemical Information

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