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Elobixibat

CAT: 0607-BA3536-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA3536-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
439087-18-0
Form
A solid
Molecular Formula
C36H45N3O7S2
Molecular Weight
695.89
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

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
Loading 3D structure...
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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