chempirical

Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate

C25H34O6CAS 1370003-76-1430.54 g/mol

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AcetalAlkeneEsterEtherKetone

Properties

Molecular formula
C25H34O6
Molar mass
430.54 g/mol
Exact mass
430.2355 Da
logP
4.29Crippen estimate
Polar surface area
71.1 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
2
Stereocentres
S, S, R, R, S, Sin SMILES atom order
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
1370003-76-1
SMILES
COC(=O)/C=C1/OC(C)(OC)O[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C
InChIKey
KCQHQCDHFVGNMK-PQUNLUOYSA-N
InChI
InChI=1S/C25H34O6/c1-23-11-9-18-17-8-6-16(26)13-15(17)5-7-19(18)20(23)10-12-25(23)21(14-22(27)28-3)30-24(2,29-4)31-25/h13-14,17-20H,5-12H2,1-4H3/b21-14+/t17-,18+,19+,20-,23-,24?,25+/m0/s1

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

Names and synonyms

2 names
  • 19-Norpregna-4,20-diene-21-carboxylic acid, 17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-, methyl ester, (17α,20E)-
  • YK 11

Work with Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate

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

Methylnortestosterone514-61-451 % similar Norethisterone acetate51-98-950 % similar Norethindrone68-22-449 % similar Norethandrolone52-78-849 % similar Gestonorone2137-18-048 % similar Norethisterone enanthate3836-23-546 % similar Nestorone7759-35-543 % similar (+)-Estr-4-ene-3,17-dione734-32-742 % similar

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

Same formula

Budesonide51333-22-3 (22R)-Budesonide51372-29-3 Ingenol mebutate75567-37-2

Elsewhere

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