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Volixibat , Ileal bile acid transporter inhibitor, CAS No.1025216-57-2, Ileal bile acid transporter inhibitor

COA

Cas Number: 1025216-57-2
Molecular Weight: 806
PubChem CID: 24987688

In stock

Item Number

V671172

Grouped product items
SKU	Size	Availability	Price	Qty
V671172-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90

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Membrane Transporter (607)

Basic Description

Synonyms	Volixibat \| UREA, N-(3-((3S,4R,5R)-3-BUTYL-7-(DIMETHYLAMINO)-3-ETHYL-2,3,4,5-TETRAHYDRO-4-HYDROXY-1,1-DIOXIDO-1-BENZOTHIEPIN-5-YL)PHENYL)-N'-(3-O-(PHENYLMETHYL)-6-O-SULFO-.BETA.-D-GLUCOPYRANOSYL)- \| VOLIXIBAT [WHO-DD] \| Urea, N-[3-[(3S,4R,5R)-3-butyl-7-(d
Action Type	INHIBITOR
Mechanism of action	Ileal bile acid transporter inhibitor

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic oxygen compounds
  - Class Organooxygen compounds
    - Subclass Carbohydrates and carbohydrate conjugates
      - Level5 Monosaccharides
        Level6 Hexoses

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Monosaccharides
Direct Parent	Hexoses
Alternative Parents	Benzothiepins Monosaccharide sulfates N-phenylureas Benzylethers Dialkylarylamines Alkyl sulfates Sulfuric acid monoesters Oxanes Sulfones Ureas Secondary alcohols Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Hexose monosaccharide - Benzothiepin - N-phenylurea - Monosaccharide sulfate - Benzylether - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Monocyclic benzene moiety - Oxane - Benzenoid - Sulfuric acid ester - Alkyl sulfate - Sulfuric acid monoester - Sulfate-ester - Organic sulfuric acid or derivatives - Sulfone - Tertiary amine - Secondary alcohol - Urea - Carbonic acid derivative - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Ether - Amine - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as hexoses. These are monosaccharides in which the sugar unit is a is a six-carbon containing moeity.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	[(2R,3R,4S,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-(dimethylamino)-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenyl]carbamoylamino]-3,5-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
INCHI	InChI=1S/C38H51N3O12S2/c1-5-7-18-38(6-2)23-54(46,47)30-17-16-27(41(3)4)20-28(30)31(35(38)44)25-14-11-15-26(19-25)39-37(45)40-36-33(43)34(51-21-24-12-9-8-10-13-24)32(42)29(53-36)22-52-55(48,49)50/h8-17,19-20,29,31-36,42-44H,5-7,18,21-23H2,1-4H3,(H2,39,40,4
InChIKey	ULVBLFBUTQMAGZ-RTNCXNSASA-N
Smiles	CCCCC1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)C(C1O)C3=CC(=CC=C3)NC(=O)NC4C(C(C(C(O4)COS(=O)(=O)O)O)OCC5=CC=CC=C5)O)CC
Isomeric SMILES	CCCC[C@@]1(CS(=O)(=O)C2=C(C=C(C=C2)N(C)C)[C@H]([C@H]1O)C3=CC(=CC=C3)NC(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)O)O)OCC5=CC=CC=C5)O)CC
PubChem CID	24987688
Molecular Weight	806

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	806.000 g/mol
XLogP3	3.100
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	14
Exact Mass	805.291 Da
Monoisotopic Mass	805.291 Da
Topological Polar Surface Area	238.000 Å²
Heavy Atom Count	55
Formal Charge	0
Complexity	1450.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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