S217879

CAT: 0931-T79698-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T79698-01Size:5 mg

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CAS Number

2700303-28-0

Target

Others, Nrf2

Related Pathways

Others, Immunology/Inflammation

Bioactivity

S217879 is a potent and selective activator of NRF2 that disrupts the KEAP1-NRF2 interaction, resulting in significant activation of the NRF2 pathway. This compound is applicable in research on non-alcoholic steatohepatitis (NASH) [1].

Smiles

C[C@H]1N2CC3=CC(OCCOCCN4C5=CC=C([C@H](C6=CC=C(C)C1=C6)CC(O)=O)C(C)=C5N=N4)=CC=C3OS2(=O)=O

Molecular Formula

C30H32N4O7S

Molecular Weight

592.67

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid

CAS Number	2700303-28-0
PubChem CID	164513568
IUPAC Name	2-[(2R,8S)-2,4,32-trimethyl-28,28-dioxo-19,22,27-trioxa-28lambda6-thia-1,14,15,16-tetrazahexacyclo[21.5.3.13,7.19,13.012,16.026,30]tritriaconta-3,5,7(33),9(32),10,12,14,23(31),24,26(30)-decaen-8-yl]acetic acid
Molecular Formula	C30H32N4O7S
Molecular Weight	592.7
XLogP	3.5
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Heavy Atom Count	42
Formal Charge	0
Complexity	1060

SMILES

C[C@@H]1C2=C(C=CC(=C2)[C@@H](C3=C(C4=C(C=C3)N(CCOCCOC5=CC6=C(C=C5)OS(=O)(=O)N1C6)N=N4)C)CC(=O)O)C

InChI

InChI=1S/C30H32N4O7S/c1-18-4-5-21-15-25(18)20(3)34-17-22-14-23(6-9-28(22)41-42(34,37)38)40-13-12-39-11-10-33-27-8-7-24(26(21)16-29(35)36)19(2)30(27)31-32-33/h4-9,14-15,20,26H,10-13,16-17H2,1-3H3,(H,35,36)/t20-,26+/m1/s1

InChIKey

CAHCZMVBPKUGCY-IBVKSMDESA-N

Chemical Structure

2D Structure

$2D structure of 2-[(1S,2R,8S)-2,4,32-trimethyl-28,28-bis(oxidanylidene)-19,22,27-trioxa-28$l^{6}-thia-1,14,15,16-tetrazahexacyclo[21.5.3.1^{3,7}.1^{9,13}.0^{12,16}.0^{26,30}]tritriaconta-3(33),4,6,9(32),10,12,14,23,25,30-decaen-8-yl]ethanoic acid$

CAS: 2700303-28-0

CID: 164513568

Formula: C30H32N4O7S

MW: 592.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	592.7
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	2
Exact Mass	592.19917055
Monoisotopic Mass	592.19917055
Topological Polar Surface Area	141 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1060
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19230343-01	S217879

S217879

Chemical Information

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