(6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione

C₂₂H₃₀O₄CAS 6870-94-6358.48 g/mol

Open in Covalent MOL file

Alcohol Alkene Ketone

Properties

Molecular formula: C₂₂H₃₀O₄
Molar mass: 358.48 g/mol
Exact mass: 358.2144 Da
Melting point: 222–231 °C
logP: 2.83Crippen estimate
Polar surface area: 74.6 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 1
Stereocentres: R, S, S, S, R, S, S, Sin SMILES atom order

Identifiers

CAS number

6870-94-6

SMILES

CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

InChIKey

UWMKPWKZGHRUQC-RSWUNGFYSA-N

InChI

InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3/t12-,15-,16-,18-,19+,20-,21-,22-/m0/s1

Weigh it out

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

Names and synonyms

4 names

Pregna-1,4-diene-3,20-dione, 11,17-dihydroxy-6-methyl-, (6α,11β)-
Pregna-1,4-diene-3,20-dione, 11β,17-dihydroxy-6α-methyl-
NSC 125051
11β,17α-Dihydroxy-6α-methylpregna-1,4-diene-3,20-dione

Work with (6α,11β)-11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione

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

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

Elsewhere

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