chempirical

Bufotalin

C26H36O6CAS 471-95-4444.57 g/mol

Open in Covalent MOL file
OOOHOHOO
AlcoholEster

Properties

Molecular formula
C26H36O6
Molar mass
444.57 g/mol
Exact mass
444.2512 Da
Melting point
223 °C (decomposes)
logP
3.78Crippen estimate
Polar surface area
97.0 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
2
Stereocentres
S, S, R, R, S, S, S, R, Rin SMILES atom order

Identifiers

CAS number
471-95-4
SMILES
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
InChIKey
VOZHMAYHYHEWBW-NVOOAVKYSA-N
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)-
  • 5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate
  • (3β,5β,16β)-16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide
  • 3β,14,16β-Trihydroxy-5β-bufa-20,22-dienolide 16-acetate
  • NSC 89596

Work with Bufotalin

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

Cinobufagin470-37-173 % similar Bufalin465-21-465 % similar Resibufogenin465-39-457 % similar Cinobufotalin1108-68-554 % similar Gamabufotalin465-11-254 % similar Arenobufagin464-74-451 % similar Digitoxigenin143-62-446 % similar Telocinobufagin472-26-445 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia