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Mf 268

CAT: 0013-GTR19210168-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19210168-01Size:25 mg
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Description
Mf 268 is a carbamate-based, pseudo-reversible inhibitor that targets both the catalytic and regulatory anionic sites of its enzyme target. It is a valuable research tool for in vitro enzymatic studies and for investigating cholinesterase function in experimental models.
CAS Number
154619-51-9
Smiles
C[C@]12C=3C (N (C) [C@]1 (N (C) CC2) [H]) =CC=C (OC (NCCCCCCCCN4C[C@H] (C) O[C@H] (C) C4) =O) C3
Molecular Formula
C28H46N4O3
Molecular Weight
486.69
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carbamic acid, N-(8-((2R,6S)-2,6-dimethyl-4-morpholinyl)octyl)-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester

5-O-[8-(cis-2,6-dimethylmorpholino)octylcarbamoyl]eseroline is a carbamate ester and a member of morpholines. It is functionally related to an eseroline.

CAS Number154619-51-9
PubChem CID3074013
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-[8-[(2R,6S)-2,6-dimethylmorpholin-4-yl]octyl]carbamate
Molecular FormulaC28H46N4O3
Molecular Weight486.7
XLogP3.8
Topological Polar Surface Area57.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Heavy Atom Count35
Formal Charge0
Complexity683
SMILES
C[C@@H]1CN(C[C@@H](O1)C)CCCCCCCCNC(=O)OC2=CC3=C(C=C2)N([C@@H]4[C@]3(CCN4C)C)C
InChI
InChI=1S/C28H46N4O3/c1-21-19-32(20-22(2)34-21)16-11-9-7-6-8-10-15-29-27(33)35-23-12-13-25-24(18-23)28(3)14-17-30(4)26(28)31(25)5/h12-13,18,21-22,26H,6-11,14-17,19-20H2,1-5H3,(H,29,33)/t21-,22+,26-,28+/m1/s1
InChIKey
CJMJXTWMGXRFOM-FKTURHEWSA-N
Chemical Structure
2D Structure
2D structure of Carbamic acid, N-(8-((2R,6S)-2,6-dimethyl-4-morpholinyl)octyl)-, (3aS,8aR)-1,2,3,3a,8,8a-hexahydro-1,3a,8-trimethylpyrrolo(2,3-b)indol-5-yl ester
CAS: 154619-51-9
CID: 3074013
Formula: C28H46N4O3
MW: 486.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.7
XLogP33.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count11
Exact Mass486.35699134
Monoisotopic Mass486.35699134
Topological Polar Surface Area57.3 Ų
Heavy Atom Count35
Formal Charge0
Complexity683
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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