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Ulimorelin Hydrochloride Hydrate

CAT: 0572-TRC-U700815-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-U700815-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
951326-02-6
Synonyms
Ulimorelin Hydrochloride Hydrate
Hazard Statement
No Data Available
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O.Cl.C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc3ccc(F)cc3)C(=O)NCCCc4ccccc4O1
Molecular Formula
C30 H39 F N4 O4 . Cl H . H2 O
Molecular Weight
593.13
InChI
InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+
Additionnal Information
IUPAC name: (7R,10R,13S,16R)-13-cyclopropyl-7-[(4-fluorophenyl)methyl]-10,11,16-trimethyl-17-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-6,9,12-trione;hydrate;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Ulimorelin hydrochloride

Ulimorelin Hydrochloride is the hydrochloride salt form of ulimorelin, a macrocyclic ghrelin peptidomimetic, with potential gastrointestinal (GI) prokinetic activity. Upon intravenous administration, ulimorelin binds to the ghrelin receptor in the GI tract and may stimulate GI motility. Ghrelin is a natural ligand for growth hormone secretagogue receptors and is normally localized in the proximal GI tract. The ghrelin receptor signaling pathway mediates multiple GI functions, including motility and gastric emptying.

CAS Number951326-02-6
PubChem CID56841653
IUPAC Name(3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride
Molecular FormulaC30H42ClFN4O5
Molecular Weight593.1
Topological Polar Surface Area101
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count41
Formal Charge0
Complexity832
SMILES
C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4.O.Cl
InChI
InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1
InChIKey
ZWIXEQBDJMFCMN-DHHNQDMHSA-N
Chemical Structure
2D Structure
2D structure of Ulimorelin hydrochloride
CAS: 951326-02-6
CID: 56841653
Formula: C30H42ClFN4O5
MW: 593.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight593.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass592.2827763
Monoisotopic Mass592.2827763
Topological Polar Surface Area101 Ų
Heavy Atom Count41
Formal Charge0
Complexity832
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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