chempirical

Digitoxigenin

C23H34O4CAS 143-62-4374.52 g/mol

Open in Covalent MOL file
OHOOOH
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C23H34O4
Molar mass
374.52 g/mol
Exact mass
374.2457 Da
Melting point
253 °C
logP
3.60Crippen estimate
Polar surface area
66.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
S, S, R, R, S, R, R, Sin SMILES atom order

Identifiers

CAS number
143-62-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey
XZTUSOXSLKTKJQ-CESUGQOBSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Card-20(22)-enolide, 3,14-dihydroxy-, (3β,5β)-
  • 5β-Card-20(22)-enolide, 3β,14-dihydroxy-
  • (3β,5β)-3,14-Dihydroxycard-20(22)-enolide
  • δ20:22-3,14,21-Trihydroxynorcholenic acid lactone
  • (+)-Digitoxigenin
  • NSC 407806
  • Cerberigenin

Work with Digitoxigenin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Digoxigenin1672-46-472 % similar Periplogenin514-39-667 % similar Digitoxin71-63-663 % similar Bufalin465-21-451 % similar Oleandrin465-16-747 % similar Bufotalin471-95-446 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-144 % similar Isopregnanolone516-55-244 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia