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U-73122

CAT: 0926-FU158665-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FU158665-01Size:10 mg
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CAS Number
112648-68-7
Synonyms
1-[6-[[ (17b) -3-Methoxyestra-1,3,5 (10) -trien-17-yl]amino]hexyl]-1H-pyrrole-2,5-dione
MDL Number
MFCD00893825
Smiles
C[C@]12CC[C@H]3[C@H] ([C@@H]1CC[C@@H]2NCCCCCCN4C (=O) C=CC4=O) CCC5=C3C=CC (=C5) OC
Molecular Formula
C29H40N2O3
Molecular Weight
464.64 g/mol
Controlled
No

Chemical Information

1-(6-(((17beta)-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione

U-73122 is an aza-steroid that is 3-O-methyl-17beta-estradiol in which the 17beta-hydroxy group is replaced by a 6-(maleimid-1-yl)hexylamino group. An inibitor of phospholipase C. It has a role as an EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is an aromatic ether, an aza-steroid and a member of maleimides. It is functionally related to a 17beta-estradiol.

CAS Number112648-68-7
PubChem CID104794
IUPAC Name1-[6-[[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]hexyl]pyrrole-2,5-dione
Molecular FormulaC29H40N2O3
Molecular Weight464.6
XLogP4
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count34
Formal Charge0
Complexity763
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCCCCCN4C(=O)C=CC4=O)CCC5=C3C=CC(=C5)OC
InChI
InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
InChIKey
LUFAORPFSVMJIW-ZRJUGLEFSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-(((17beta)-3-Methoxyestra-1,3,5(10)-trien-17-yl)amino)hexyl)-1H-pyrrole-2,5-dione
CAS: 112648-68-7
CID: 104794
Formula: C29H40N2O3
MW: 464.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.6
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass464.30389314
Monoisotopic Mass464.30389314
Topological Polar Surface Area58.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity763
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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BML-ST391-0005U-73122
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A14339-10U 73122 10mg
A14339-5U 73122 5mg
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A14339-2U 73122 2mg
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