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JTV-519 hemifumarate

CAT: 0607-C8490-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-C8490-5Size:5 mg
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CAS Number
1435938-25-2
Synonyms
K201 hemifumarate
Molecular Formula
C25H32N2O2S.1/2C4H4O4
Molecular Weight
482.64
Storage Conditions
Store at -20°C
Physical Properties
A solid

Chemical Information

JTV-519 hemifumarate
CAS Number1435938-25-2
PubChem CID91885458
IUPAC Namebis(3-(4-benzylpiperidin-1-yl)-1-(7-methoxy-3,5-dihydro-2H-1,4-benzothiazepin-4-yl)propan-1-one);(E)-but-2-enedioic acid
Molecular FormulaC54H68N4O8S2
Molecular Weight965.3
Topological Polar Surface Area191
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count68
Formal Charge0
Complexity650
SMILES
COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4.COC1=CC2=C(C=C1)SCCN(C2)C(=O)CCN3CCC(CC3)CC4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O
InChI
InChI=1S/2C25H32N2O2S.C4H4O4/c2*1-29-23-7-8-24-22(18-23)19-27(15-16-30-24)25(28)11-14-26-12-9-21(10-13-26)17-20-5-3-2-4-6-20;5-3(6)1-2-4(7)8/h2*2-8,18,21H,9-17,19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKey
MNAIJOCDPCXVEY-WXXKFALUSA-N
Chemical Structure
2D Structure
2D structure of JTV-519 hemifumarate
CAS: 1435938-25-2
CID: 91885458
Formula: C54H68N4O8S2
MW: 965.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight965.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass964.44785749
Monoisotopic Mass964.44785749
Topological Polar Surface Area191 Ų
Heavy Atom Count68
Formal Charge0
Complexity650
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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