Bufotalin

C26H36O6CAS 471-95-4444.57 g/mol

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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

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
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

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