chempirical

Cinobufotalin

C26H34O7CAS 1108-68-5458.55 g/mol

Open in Covalent MOL file
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AlcoholEpoxideEsterEther

Properties

Molecular formula
C26H34O7
Molar mass
458.55 g/mol
Exact mass
458.2305 Da
Melting point
260.5 °C
logP
2.91Crippen estimate
Polar surface area
109.5 Ų
H-bond donors / acceptors
2 / 7
Rotatable bonds
2
Stereocentres
R, R, S, R, S, S, R, S, R, Rin 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
1108-68-5
SMILES
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChIKey
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
InChI
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/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)-14,15-epoxy-3,5-dihydroxy-, (3β,5β,15β,16β)-
  • 5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,5,16β-trihydroxy-, 16-acetate
  • 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv.
  • (3β,5β,15β,16β)-16-(Acetyloxy)-14,15-epoxy-3,5-dihydroxybufa-20,22-dienolide
  • NSC 90326

Work with Cinobufotalin

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

Cinobufagin470-37-171 % similar Telocinobufagin472-26-457 % similar Bufotalin471-95-454 % similar Resibufogenin465-39-442 % similar Periplogenin514-39-639 % similar Bufalin465-21-438 % similar Gamabufotalin465-11-235 % similar Proscillaridin466-06-834 % similar

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

Same formula

Fumagillin23110-15-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook