Ecdysone

C27H44O6CAS 3604-87-3464.64 g/mol

Open in Covalent MOL file
OHOHHOOOHOH
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

Not classified as hazardous under GHS. Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

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

PubChem CAS Common Chemistry NIST WebBook Wikipedia