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Elobixibat 100mg

CAT: 0628-A20984-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A20984-100Size:100 mg
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CAS Number
439087-18-0

Chemical Information

Elobixibat

Elobixibat has been used in trials studying the treatment and basic science of Dyslipidemia, Constipation, Chronic Constipation, Functional Constipation, and Chronic Idiopathic Constipation.

CAS Number439087-18-0
PubChem CID9939892
IUPAC Name2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1lambda6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
Molecular FormulaC36H45N3O7S2
Molecular Weight695.9
XLogP7.1
Topological Polar Surface Area176
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count48
Formal Charge0
Complexity1140
SMILES
CCCCC1(CN(C2=CC(=C(C=C2S(=O)(=O)C1)OCC(=O)N[C@H](C3=CC=CC=C3)C(=O)NCC(=O)O)SC)C4=CC=CC=C4)CCCC
InChI
InChI=1S/C36H45N3O7S2/c1-4-6-18-36(19-7-5-2)24-39(27-16-12-9-13-17-27)28-20-30(47-3)29(21-31(28)48(44,45)25-36)46-23-32(40)38-34(26-14-10-8-11-15-26)35(43)37-22-33(41)42/h8-17,20-21,34H,4-7,18-19,22-25H2,1-3H3,(H,37,43)(H,38,40)(H,41,42)/t34-/m1/s1
InChIKey
XFLQIRAKKLNXRQ-UUWRZZSWSA-N
Chemical Structure
2D Structure
2D structure of Elobixibat
CAS: 439087-18-0
CID: 9939892
Formula: C36H45N3O7S2
MW: 695.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight695.9
XLogP37.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass695.26989313
Monoisotopic Mass695.26989313
Topological Polar Surface Area176 Ų
Heavy Atom Count48
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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