chempirical

2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol

C27H46N2O3CAS 119302-20-4446.68 g/mol

Open in Covalent MOL file
NOHOOHN
AlcoholEtherTertiary amine

Properties

Molecular formula
C27H46N2O3
Molar mass
446.68 g/mol
Exact mass
446.3508 Da
logP
3.14Crippen estimate
Polar surface area
56.2 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2
Stereocentres
S, S, S, S, R, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
119302-20-4
SMILES
C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCC3)C[C@@H]12
InChIKey
YKHDYPFPUAWBIW-QJRNWJQSSA-N
InChI
InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, (2β,3α,5α,16β,17β)-
  • (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstane-3,17-diol
  • (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(1-pyrrolidinyl)androstan-3,17-diol
  • 2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol

Work with 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol

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

(2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol13522-16-286 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate119302-24-871 % similar Rocuronium bromide119302-91-951 % similar Vecuronium50700-72-642 % similar Pipecuronium bromide52212-02-941 % similar Gitogenin511-96-637 % similar 3α-Androstanediol1852-53-535 % similar 3β-Androstanediol571-20-035 % similar

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

Elsewhere

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