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WIN 51,708

CAT: 1410-M34471-06Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M34471-06Size:50 mg
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Description
WIN 51,708 is a neurokinin receptor (NK1) antagonist.
CAS Number
144177-30-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
439.59
Molecular Formula
C29H33N3O
Notes
Research use only, not for human use.
Receptor
Neurokinin receptor

Chemical Information

(1R,3AS,3bR,5aS,15aS,15bS,17aS)-1-ethynyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-15a,17a-dimethyl-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
CAS Number144177-30-0
PubChem CID9803245
IUPAC Name(3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-ol
Molecular FormulaC29H33N3O
Molecular Weight439.6
XLogP6.5
Topological Polar Surface Area50.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity866
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C
InChI
InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19-,20+,21-,22-,27-,28-,29-/m0/s1
InChIKey
AIIXYCDTEGICEE-HZVAOYAWSA-N
Chemical Structure
2D Structure
2D structure of (1R,3AS,3bR,5aS,15aS,15bS,17aS)-1-ethynyl-2,3,3a,3b,4,5,5a,6,15,15a,15b,16,17,17a-tetradecahydro-15a,17a-dimethyl-1H-benzimidazo[2,1-b]cyclopenta[5,6]naphtho[1,2-g]quinazolin-1-ol
CAS: 144177-30-0
CID: 9803245
Formula: C29H33N3O
MW: 439.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.6
XLogP36.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass439.262362685
Monoisotopic Mass439.262362685
Topological Polar Surface Area50.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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