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

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
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

(2Beta,3alpha,5alpha,16beta,17beta)-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 5Alpha-Androstane-3beta,17beta-diol571-20-035 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook