Euphorbiasteroid

C₃₂H₄₀O₈CAS 28649-59-4552.66 g/mol

Open in Covalent MOL file

Alkene Epoxide Ester Ether Ketone

Properties

Molecular formula: C₃₂H₄₀O₈
Molar mass: 552.66 g/mol
Exact mass: 552.2723 Da
logP: 4.38Crippen estimate
Polar surface area: 108.5 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 5
Stereocentres: S, R, R, S, S, R, S, Rin SMILES atom order
Double bonds: EE/Z, in SMILES order

Hazards

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

Identifiers

CAS number

28649-59-4

SMILES

C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)CC3=CC=CC=C3)[C@@H]([C@@]4(CC[C@H]5[C@H](C5(C)C)/C=C(/C2=O)\C)CO4)OC(=O)C)OC(=O)C

InChIKey

SDGDWRYYHQOQOJ-XXMLZKCSSA-N

InChI

InChI=1S/C32H40O8/c1-18-14-24-23(30(24,5)6)12-13-31(17-37-31)29(38-20(3)33)26-27(39-25(35)15-22-10-8-7-9-11-22)19(2)16-32(26,28(18)36)40-21(4)34/h7-11,14,19,23-24,26-27,29H,12-13,15-17H2,1-6H3/b18-14+/t19-,23-,24+,26+,27-,29-,31+,32+/m0/s1

Weigh it out

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

Work with Euphorbiasteroid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Euphorbia factor L176376-43-7Diastereomer

Similar compounds

Diacetyl benzoyl lathyrol218916-52-056 % similar Cholesteryl phenylacetate33998-26-435 % similar (1aR,2E,4aR,6S,7S,7aR,8R,11aS)-1,1a,4a,5,6,7,7a,8,9,10,11,11a-Dodecahydro-4a,7,8-trihydroxy-1,1,3,6-tetramethyl-9-methylene-4H-cyclopenta[a]cyclopropa[f]cycloundecen-4-one34420-19-431 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook