S-15176 difumarate

CAT: 0931-T200912-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T200912-01Size:100 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

148913-55-7

Bioactivity

S-15176 difumarate is active in modulating mitochondrial membrane potential. It interacts with the inner mitochondrial membrane, altering the membrane potential.

Smiles

OC(/C=C/C(O)=O)=O.COC(C(OC)=C(C=C1)OC)=C1CN2CCN(CC2)CCCSC3=CC(C(C)(C)C)=C(C(C(C)(C)C)=C3)O.OC(/C=C/C(O)=O)=O

Molecular Formula

C39H56N2O12S

Molecular Weight

776.93

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

s-15176 difumarate salt

CAS Number	148913-55-7
PubChem CID	56845486
IUPAC Name	bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propylsulfanyl]phenol
Molecular Formula	C39H56N2O12S
Molecular Weight	776.9
Topological Polar Surface Area	229
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	16
Heavy Atom Count	54
Formal Charge	0
Complexity	783

SMILES

CC(C1=CC(=CC(=C1O)C(C)(C)C)SCCCN2CCN(CC2)CC3=C(C(=C(C=C3)OC)OC)OC)(C)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C31H48N2O4S.2C4H4O4/c1-30(2,3)24-19-23(20-25(27(24)34)31(4,5)6)38-18-10-13-32-14-16-33(17-15-32)21-22-11-12-26(35-7)29(37-9)28(22)36-8;2*5-3(6)1-2-4(7)8/h11-12,19-20,34H,10,13-18,21H2,1-9H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+

InChIKey

ANXPOPNCJIJXJW-LVEZLNDCSA-N

Chemical Structure

2D Structure

CAS: 148913-55-7

CID: 56845486

Formula: C39H56N2O12S

MW: 776.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	776.9
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	16
Exact Mass	776.35539640
Monoisotopic Mass	776.35539640
Topological Polar Surface Area	229 Å²
Heavy Atom Count	54
Formal Charge	0
Complexity	783
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

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HY-138905	S-15176 (difumarate)
GTR19239887-01	S-15176 difumarate
sc-215828A	S-15176 difumarate salt
HY-172227	S-15176
TKB42872	Saracatinib difumarate
275413-01	Emedastine difumarate
sc-472645	Thioproperazine Difumarate
HY-B2178	Emedastine (difumarate)
HY-10234A-01	Saracatinib (difumarate)
MBS5811707	Metofenazate difumarate

S-15176 difumarate

Chemical Information

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