chempirical

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

C29H48N2O4CAS 119302-24-8488.71 g/mol

Open in Covalent MOL file
OONOHNO
AlcoholEsterEtherTertiary amine

Properties

Molecular formula
C29H48N2O4
Molar mass
488.71 g/mol
Exact mass
488.3614 Da
logP
3.71Crippen estimate
Polar surface area
62.2 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
3
Stereocentres
R, S, S, R, S, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
119302-24-8
SMILES
CC(=O)O[C@H]1[C@@H](N2CCCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H](N5CCOCC5)C[C@]4(C)[C@H]3CC[C@@]21C
InChIKey
YBZSVMDKHBRYNB-RIQJFVKASA-N
InChI
InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/m0/s1

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

Names and synonyms

5 names
  • Androstane-3,17-diol, 2-(4-morpholinyl)-16-(1-pyrrolidinyl)-, 17-acetate, (2β,3α,5α,16β,17β)-
  • Org 20860
  • (2β,3α,5α,16β,17β)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane
  • (2β,3α,5α,16β,17β)-2-(4-Morpholinyl)-16-(pyrrolidin-1-yl)androstane-3,17-diol 17-acetate
  • (2b,3a,5a,16b,17b)-17-Acetoxy-3-hydroxy-2-(4-morpholinyl)-16-(1-pyrrolidinyl)androstane

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

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-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol119302-20-471 % similar Rocuronium bromide119302-91-967 % similar (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol13522-16-261 % similar Pipecuronium bromide52212-02-961 % similar Vecuronium50700-72-658 % similar Pancuronium bromide15500-66-047 % similar 3β-Acetoxy-5α-androstan-17-one1239-31-240 % similar 3-Acetyloxypregn-16-en-20-one1169-20-638 % similar

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

Elsewhere

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