Product Name
Digitoxigenin
Category
Heterocyclic Organic Compound
Synonyms
Cerberigenin; Echujetin; Thevetigenin
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
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
InChI Key
XZTUSOXSLKTKJQ-CESUGQOBSA-N
Melting Point
253 °C (lit.)
Solubility
Soluble in water (partly), alcohol, chloroform, acetone, and ethanol (50 mg/mL)
Hydrogen Bond Acceptor Count
4
Hydrogen Bond Donor Count
2
Isomeric 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
Monoisotopic Mass
374.24570956
Storage Conditions
Room temperature
Topological Polar Surface Area
66.8 Ų
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