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3α-Aminocholestane

CAT: 1410-M33248-01Size: 1 EachDry Ice: NoHazardous: No
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Description
3α-Aminocholestane (5α-Cholestan-3α-amine) is a potent inhibitor of inositol-5'-phosphatase 1 (SHIP1) containing the SH2 structural domain (IC50 : 2.5 μM) for research and immune-related diseases.
CAS Number
2206-20-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
387.68
Molecular Formula
C27H49N
Notes
Research use only, not for human use.
Receptor
Phosphatase

Chemical Information

(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
CAS Number2206-20-4
PubChem CID5351709
IUPAC Name(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
Molecular FormulaC27H49N
Molecular Weight387.7
XLogP9.1
Topological Polar Surface Area26
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Heavy Atom Count28
Formal Charge0
Complexity540
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
InChI
InChI=1S/C27H49N/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25H,6-17,28H2,1-5H3/t19-,20+,21-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
RJNGJYWAIUJHOJ-FBVYSKEZSA-N
Chemical Structure
2D Structure
2D structure of (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
CAS: 2206-20-4
CID: 5351709
Formula: C27H49N
MW: 387.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight387.7
XLogP39.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass387.386500567
Monoisotopic Mass387.386500567
Topological Polar Surface Area26 Ų
Heavy Atom Count28
Formal Charge0
Complexity540
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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