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Chemical structure of 3α-Aminocholestane

GC33059

3α-Aminocholestane

Also known as (3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine

3α-Aminocholestane is a selective SH2 domain-containing inositol-5′-phosphatase 1 (SHIP1) inhibitor with an IC50 of ~2·5 μM

ChemicalCAS2206-20-4MW387.68FormulaC27H49N
CAS number
2206-20-4
Molecular weight
387.68
Formula
C27H49N
Solubility
Ethanol ： 50 mg/mL (128·97 mM);DMSO ： ＜ 1 mg/mL (insoluble or slightly soluble)
InChIKey
RJNGJYWAIUJHOJ-FBVYSKEZSA-N
Catalogue number
GC33059
Brand
GLPBIO
Computed properties PubChem CID 5351709 · XLogP 9.1 · TPSA 26 Ų · H-bond donors 1
XLogP
9.1
TPSA
26 Ų
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
5
Heavy atoms
28

SMILES C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)N)C)C

Computed descriptors from PubChem (CID 5351709), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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