(2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-diol

C₂₉H₅₀N₂O₂CAS 13522-16-2458.73 g/mol

Open in Covalent MOL file

Alcohol Tertiary amine

Properties

Molecular formula: C₂₉H₅₀N₂O₂
Molar mass: 458.73 g/mol
Exact mass: 458.3872 Da
Melting point: 157 °C
logP: 4.68Crippen estimate
Polar surface area: 46.9 Å²
H-bond donors / acceptors: 2 / 4
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

13522-16-2

SMILES

C[C@]12C[C@H](N3CCCCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12

InChIKey

SMEIBKQQBOLIMJ-RIQJFVKASA-N

InChI

InChI=1S/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29-/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, 2,16-di-1-piperidinyl-, (2β,3α,5α,16β,17β)-
5α-Androstane-3α,17β-diol, 2β,16β-dipiperidino-
2β,16β-Dipiperidino-5α-androstane-3α,17β-diol
2,16-Di(piperidin-1-yl)androstane-3,17-diol

Work with (2β,3α,5α,16β,17β)-2,16-Di-1-piperidinylandrostane-3,17-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-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol119302-20-486 % similar 2β-(4-Morpholinyl)-16β-(1-pyrrolidinyl)-5α-androstane-3α,17β-diol 17-acetate119302-24-861 % similar Vecuronium50700-72-645 % similar Rocuronium bromide119302-91-943 % similar Pipecuronium bromide52212-02-941 % similar 3α-Androstanediol1852-53-539 % similar 3β-Androstanediol571-20-039 % similar Cholestanol80-97-738 % similar

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

Elsewhere

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