Telocinobufagin

C24H34O5CAS 472-26-4402.53 g/mol

Open in Covalent MOL file
OHOHOOOH
Alcohol

Properties

Molecular formula
C24H34O5
Molar mass
402.53 g/mol
Exact mass
402.2406 Da
Melting point
208–214 °C
logP
3.36Crippen estimate
Polar surface area
90.9 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
1
Stereocentres
R, S, S, R, S, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
472-26-4
SMILES
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIKey
PBSOJKPTQWWJJD-ZBDZJSKLSA-N
InChI
InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1

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Names and synonyms

7 names
  • Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3β,5β)-
  • 5β-Bufa-20,22-dienolide, 3β,5,14-trihydroxy-
  • (3β,5β)-3,5,14-Trihydroxybufa-20,22-dienolide
  • Telocinobufogenin
  • NSC 119989
  • NSC 90782
  • Telobufotoxin

Work with Telocinobufagin

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

Bufalin465-21-467 % similar Cinobufotalin1108-68-557 % similar Proscillaridin466-06-851 % similar Periplogenin514-39-649 % similar Arenobufagin464-74-446 % similar Resibufogenin465-39-445 % similar Bufotalin471-95-445 % similar Cinobufagin470-37-137 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione19608-29-8 Gamabufotalin465-11-2 Dehydrocholic acid81-23-2

Elsewhere

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