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Idremcinal

CAT: 0931-T27584-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T27584-02Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
110480-13-2
Target
Others, Motilin Receptor
Related Pathways
Others, GPCR/G Protein
Bioactivity
Idremcinal is a motilin receptor agonist.
Smiles
O([C@H]1[C@]2(C)OC(=C(C)C2)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]3C[C@](OC)(C)[C@@H](O)[C@H](C)O3)[C@@H]1C)[C@H]4[C@H](O)[C@@H](N(C(C)C)C)C[C@@H](C)O4
Molecular Formula
C39H69NO12
Molecular Weight
743.96
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Idremcinal

a motilin receptor agonist in human gastric antrum; structure given in first source

CAS Number110480-13-2
PubChem CID84019
IUPAC Name(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-11-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one
Molecular FormulaC39H69NO12
Molecular Weight744.0
XLogP4.1
Topological Polar Surface Area166
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count52
Formal Charge0
Complexity1270
SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C2=C(C[C@@](O2)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C(C)C)O)C)C)C)O)(C)O
InChI
InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3/t21-,22+,23+,24-,25+,26+,27-,28+,29-,31+,32-,33+,34-,36+,37-,38-,39-/m1/s1
InChIKey
FPBKIOZMKHHNLL-CBUZSSJJSA-N
Chemical Structure
2D Structure
2D structure of Idremcinal
CAS: 110480-13-2
CID: 84019
Formula: C39H69NO12
MW: 744.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight744.0
XLogP34.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass743.48197664
Monoisotopic Mass743.48197664
Topological Polar Surface Area166 Ų
Heavy Atom Count52
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
529209Idremcinal
MBS651402-01EM574 (Motilide, Idremcinal, 8,9-Didehydro-N-demethyl-9-deoxo-6-deoxy-6,9-epoxy-N-(1-methylethyl)-erythromycin)

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