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(S, S) -J-113397

CAT: 0931-T73802-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T73802-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
256640-46-7
Target
Others, Opioid Receptor
Related Pathways
Others, GPCR/G Protein, Neuroscience, Endocrinology/Hormones
Bioactivity
(S, S) -J-113397, an isomer of J-113397, is an opioid receptor antagonist [1].
Smiles
O=C1N(C=2C(N1CC)=CC=CC2)[C@@H]3[C@@H](CO)CN(CC4CCCCCCC4)CC3
Molecular Formula
C24H37N3O2
Molecular Weight
399.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(inverted exclamation markA)-J-113397
CAS Number256640-46-7
PubChem CID9887195
IUPAC Name1-[(3S,4S)-1-(cyclooctylmethyl)-3-(hydroxymethyl)piperidin-4-yl]-3-ethylbenzimidazol-2-one
Molecular FormulaC24H37N3O2
Molecular Weight399.6
XLogP4.6
Topological Polar Surface Area47
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count29
Formal Charge0
Complexity534
SMILES
CCN1C2=CC=CC=C2N(C1=O)[C@H]3CCN(C[C@@H]3CO)CC4CCCCCCC4
InChI
InChI=1S/C24H37N3O2/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19/h8-9,12-13,19-21,28H,2-7,10-11,14-18H2,1H3/t20-,21+/m1/s1
InChIKey
MBGVUMXBUGIIBQ-RTWAWAEBSA-N
Chemical Structure
2D Structure
2D structure of (inverted exclamation markA)-J-113397
CAS: 256640-46-7
CID: 9887195
Formula: C24H37N3O2
MW: 399.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.6
XLogP34.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass399.28857743
Monoisotopic Mass399.28857743
Topological Polar Surface Area47 Ų
Heavy Atom Count29
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
B7119-10(±)-J 113397
HY-114072-01J-113397
MBS5802311(+/-)-J 113397
255546-01(±) -J 113397
HY-107721-01(±) -J-113397
452828-01(+/-) -J 113397
MBS5815871(S,S)-J-113397
HY-114072A-01(S, S) -J-113397
MBS6507007-01Apolipoprotein J (Apo J)
C5870-01KClusterin (Apolipoprotein J, Apo J)

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