chempirical

Ecdysone

C27H44O6CAS 3604-87-3464.64 g/mol

Open in Covalent MOL file
OHHOHOOOHOH
AlcoholAlkeneKetone

Properties

Molecular formula
C27H44O6
Molar mass
464.64 g/mol
Exact mass
464.3138 Da
Melting point
242 °C
logP
2.74Crippen estimate
Polar surface area
118.2 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
5
Stereocentres
S, R, R, S, R, R, S, R, R, Rin SMILES atom 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
3604-87-3
SMILES
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey
UPEZCKBFRMILAV-JMZLNJERSA-N
InChI
InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β,22R)-
  • 5β-Cholest-7-en-6-one, 2β,3β,14,22,25-pentahydroxy-, (20S,22R)-
  • (2β,3β,5β,22R)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one
  • α-Ecdysone

Work with Ecdysone

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

20-Hydroxyecdysone5289-74-768 % similar Turkesterone41451-87-056 % similar Cyasterone17086-76-953 % similar Brassinolide72962-43-735 % similar 24-Epibrassinolide78821-43-935 % similar (6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione6870-94-634 % similar Fusidic acid6990-06-334 % similar Methylprednisolone83-43-233 % similar

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

Same formula

Ponasterone A13408-56-5

Elsewhere

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