chempirical

Digoxigenin

C23H34O5CAS 1672-46-4390.52 g/mol

Open in Covalent MOL file
OHHOOOOH
AlcoholAlkeneEsterLactone

Properties

Molecular formula
C23H34O5
Molar mass
390.52 g/mol
Exact mass
390.2406 Da
Melting point
222 °C
logP
2.58Crippen estimate
Polar surface area
87.0 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1
Stereocentres
S, S, R, R, S, R, S, R, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P262, P264, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number
1672-46-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey
SHIBSTMRCDJXLN-KCZCNTNESA-N
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,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

9 names
  • Card-20(22)-enolide, 3,12,14-trihydroxy-, (3β,5β,12β)-
  • 5β-Card-20(22)-enolide, 3β,12β,14-trihydroxy-
  • (3β,5β,12β)-3,12,14-Trihydroxycard-20(22)-enolide
  • Lanadigenin
  • δ20:22-3β,12β,14,21-Tetrahydroxynorcholenic acid lactone
  • 3β,12β,14-Trihydroxycard-20(22)-enolide
  • 12β-Hydroxydigitoxigenin
  • 3β-Digoxigenin
  • 94: PN: WO2015152703 SEQID: 101 claimed sequence

Work with Digoxigenin

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

Digitoxigenin143-62-472 % similar Deslanoside17598-65-158 % similar Lanatoside C17575-22-353 % similar Digitoxin71-63-649 % similar 3α-Androstanediol1852-53-541 % similar 5Alpha-Androstane-3beta,17beta-diol571-20-041 % similar 3α-Hydroxy-5α-pregnan-20-one516-54-141 % similar Isopregnanolone516-55-241 % similar

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

Same formula

Tussilagone104012-37-5 Latanoprost acid41639-83-2 Periplogenin514-39-6 Mevastatin73573-88-3 Treprostinil81846-19-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia