CI-988 MEGLUMINE
TL;DR: CI-988 MEGLUMINE (CAS 130404-91-0) is a chemical compound with molecular formula C42H59N5O11 and molecular weight 809.42 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Also Known As: CI-988 MEGLUMINE, CI988, PD 134308, 4-[[(1R)-2-[[(2R)-2-(2-Adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol, D-Glucitol, 1-deoxy-1-(methylamino)-, (R-(R*,R*))-4-((2-((3-(1H-indol-3-yl)-2-methyl-1-oxo-2-(((tricyclo(3.3.1.1(3,7))dec-2-yloxy)carbonyl)amino)propyl)amino)-1-phenylethyl)amino)-4-oxobutanoate (salt)
| Molecular Formula | C42H59N5O11 |
|---|---|
| Molecular Weight | 809.42 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 263.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 19 |
| Exact Mass | 809.4211 |
| Heavy Atoms | 58 |
| Complexity | 1200.0 |
Chemical Identifiers
| CAS Number | 130404-91-0 |
|---|---|
| SMILES | C[C@@](CC1=CNC2=CC=CC=C21)(C(=O)NC[C@@H](C3=CC=CC=C3)NC(=O)CCC(=O)O)NC(=O)OC4C5CC6CC(C5)CC4C6.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O |
| InChIKey | DEZUAGYSLSZLFO-DRGCLBCYSA-N |
Product Overview
CI-988 MEGLUMINE (CAS 130404-91-0), with molecular formula C42H59N5O11 and molecular weight 809.42 g/mol. IUPAC: 4-[[(1R)-2-[[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
Chemical Property Profile of CI-988 MEGLUMINE
Property Insights of CI-988 MEGLUMINE
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for CI-988 MEGLUMINE. The TPSA of 263.0 Ų indicates high polarity, suggesting CI-988 MEGLUMINE may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, CI-988 MEGLUMINE has 11 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of CI-988 MEGLUMINE?
The CAS number of CI-988 MEGLUMINE is 130404-91-0.
What is the molecular formula of CI-988 MEGLUMINE?
The molecular formula of CI-988 MEGLUMINE is C42H59N5O11.
What is the molecular weight of CI-988 MEGLUMINE?
The molecular weight of CI-988 MEGLUMINE is 809.42 g/mol.
Where can I buy CI-988 MEGLUMINE?
You can request a quote for CI-988 MEGLUMINE directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for CI-988 MEGLUMINE?
Yes, KEHONG BIO provides custom synthesis services for CI-988 MEGLUMINE and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.