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Semotiadil recemate fumarate

CAT: 0013-GTR19204814-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204814-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Semotiadil fumarate is a vasoselective calcium channel antagonist. Its racemate form, Semotiadil racemate fumarate, is used in cardiovascular research to study vascular tone and hypertension in both in vitro and in vivo experimental models.
CAS Number
123388-25-0
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (=C/C (O) =O) \C (O) =O.O (CCCN (CCOC=1C=C2C (=CC1) OCO2) C) C3=C (C=C (OC) C=C3) C4SC=5C (N (C) C4=O) =CC=CC5
Molecular Formula
C33H36N2O10S
Molecular Weight
652.71
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Semotiadil recemate fumarate
CAS Number123388-25-0
PubChem CID10078027
IUPAC Name2-[2-[3-[2-(1,3-benzodioxol-5-yloxy)ethyl-methylamino]propoxy]-5-methoxyphenyl]-4-methyl-1,4-benzothiazin-3-one;(E)-but-2-enedioic acid
Molecular FormulaC33H36N2O10S
Molecular Weight652.7
Topological Polar Surface Area170
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Heavy Atom Count46
Formal Charge0
Complexity880
SMILES
CN1C2=CC=CC=C2SC(C1=O)C3=C(C=CC(=C3)OC)OCCCN(C)CCOC4=CC5=C(C=C4)OCO5.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/C29H32N2O6S.C4H4O4/c1-30(14-16-34-21-10-12-25-26(18-21)37-19-36-25)13-6-15-35-24-11-9-20(33-3)17-22(24)28-29(32)31(2)23-7-4-5-8-27(23)38-28;5-3(6)1-2-4(7)8/h4-5,7-12,17-18,28H,6,13-16,19H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKey
DIEJEELGDWGUCV-WLHGVMLRSA-N
Chemical Structure
2D Structure
2D structure of Semotiadil recemate fumarate
CAS: 123388-25-0
CID: 10078027
Formula: C33H36N2O10S
MW: 652.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight652.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count13
Exact Mass652.20906652
Monoisotopic Mass652.20906652
Topological Polar Surface Area170 Ų
Heavy Atom Count46
Formal Charge0
Complexity880
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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