chempirical

Methyl (17β)-3-oxoandrost-4-ene-17-carboxylate

C21H30O3CAS 2681-55-2330.47 g/mol

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AlkeneEsterKetone

Properties

Molecular formula
C21H30O3
Molar mass
330.47 g/mol
Exact mass
330.2195 Da
Melting point
130–131 °C
logP
4.31Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1
Stereocentres
S, S, S, R, S, Sin 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
2681-55-2
SMILES
COC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey
XWFWMYFLNHTEBF-YFWFAHHUSA-N
InChI
InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18+,20-,21-/m0/s1

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Names and synonyms

8 names
  • Androst-4-ene-17-carboxylic acid, 3-oxo-, methyl ester, (17β)-
  • Androst-4-ene-17β-carboxylic acid, 3-oxo-, methyl ester
  • Methyl 4-androsten-3-one 17β-carboxylate
  • 4-Androsten-3-one 17β-carboxylic acid methyl ester
  • L 589.170
  • Methyl 3-oxo-4-androstene-17β-carboxylate
  • Org 7329-0
  • Methyl 3-oxoandrost-4-ene-17β-carboxylate

Work with Methyl (17β)-3-oxoandrost-4-ene-17-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

Progesterone57-83-072 % similar (17Beta)-3-Oxoandrost-4-ene-17-carboxylic acid302-97-671 % similar Deoxycorticosterone acetate56-47-366 % similar Epitestosterone481-30-165 % similar Testosterone58-22-065 % similar Desoxycorticosterone pivalate808-48-065 % similar 3-Oxopregn-4-ene-20-carboxaldehyde24254-01-162 % similar (2S)-2-((8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-17-yl)propanal3986-89-862 % similar

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

Same formula

Testosterone 17-acetate1045-69-8 17β-Hydroxyprogesterone604-09-1 Trestolone acetate6157-87-5 11-Deoxycorticosterone64-85-7 17α-Hydroxyprogesterone68-96-2 Nandrolone propionate7207-92-3 11α-Hydroxyprogesterone80-75-1 (3S,5R,6R,7R,8R,9S,10R,13S,14S,15S,16S)-Octadecahydro-3,5-dihydroxy-10,13-dimethyl-17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthren-17-one82543-16-6

Elsewhere

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