Bufalin

C₂₄H₃₄O₄CAS 465-21-4386.53 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₂₄H₃₄O₄
Molar mass: 386.53 g/mol
Exact mass: 386.2457 Da
Melting point: 242.5 °C
logP: 4.24Crippen estimate
Polar surface area: 70.7 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: S, S, R, R, S, R, R, Sin SMILES atom order

Hazards

Danger

H300 Fatal if swallowed100% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS number

465-21-4

SMILES

C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O

InChIKey

QEEBRPGZBVVINN-BMPKRDENSA-N

InChI

InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/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, 3,14-dihydroxy-, (3β,5β)-
5β-Bufa-20,22-dienolide, 3β,14-dihydroxy-
(3β,5β)-3,14-Dihydroxybufa-20,22-dienolide
NSC 89595
B 0261

Work with Bufalin

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

Gamabufotalin465-11-275 % similar Resibufogenin465-39-470 % similar Telocinobufagin472-26-467 % similar Bufotalin471-95-465 % similar Arenobufagin464-74-464 % similar Cinobufagin470-37-157 % similar Digitoxigenin143-62-451 % similar Proscillaridin466-06-847 % similar

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

Same formula

Medroxyprogesterone acetate71-58-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia