E-5531
TL;DR: E-5531 (CAS 162679-36-9) is a chemical compound with molecular formula C73H136N2O22P2 and molecular weight 1454.91 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3R)-1-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-4-yl]oxydecan-3-yl] (Z)-dodec-5-enoate
Also Known As: E-5531, E 5531, [(3R)-1-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-4-yl]oxydecan-3-yl] (Z)-dodec-5-enoate, ((3R)-1-((2R,3R,4R,5S,6R)-2-(((2R,3S,4R,5R,6R)-3-hydroxy-4-((3R)-3-hydroxydecoxy)-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl)methoxy)-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-4-yl)oxydecan-3-yl) (Z)-dodec-5-enoate, .ALPHA.-D-GLUCOPYRANOSE, 2-DEOXY-6-O-(2-DEOXY-2-((1,3-DIOXOTETRADECYL)AMINO)-6-O-METHYL-3-O-((3R)-3-(((5Z)-1-OXO-5-DODECEN-1-YL)OXY)DECYL)-4-O-PHOSPHONO-.BETA.-D-GLUCOPYRANOSYL)-2-((1,3-DIOXOTETRADECYL)AMINO)-3-O-((3R)-3-HYDROXYDECYL)-, 1-(DIHYDROGEN PHOSPHATE)
| Molecular Formula | C73H136N2O22P2 |
|---|---|
| Molecular Weight | 1454.91 g/mol |
| LogP | 14.0183 |
| Topological Polar Surface Area | 348.0 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 65 |
| Exact Mass | 1454.906 |
| Heavy Atoms | 99 |
| Complexity | 2222.9873 |
Chemical Identifiers
| CAS Number | 162679-36-9 |
|---|---|
| SMILES | CCCCCCCCCCCC(=O)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)OP(=O)(O)O)OCC[C@@H](CCCCCCC)OC(=O)CCC/C=C\CCCCCC)NC(=O)CC(=O)CCCCCCCCCCC)O)OCC[C@@H](CCCCCCC)O |
Product Overview
E-5531 (CAS 162679-36-9), with molecular formula C73H136N2O22P2 and molecular weight 1454.91 g/mol. IUPAC: [(3R)-1-[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3-hydroxy-4-[(3R)-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxyoxan-2-yl]methoxy]-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxyoxan-4-yl]oxydecan-3-yl] (Z)-dodec-5-enoate.
Chemical Property Profile of E-5531
Property Insights of E-5531
The XLogP value of 14.0183 indicates that E-5531 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 348.0 Ų indicates high polarity, suggesting E-5531 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, E-5531 has 8 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of E-5531?
The CAS number of E-5531 is 162679-36-9.
What is the molecular formula of E-5531?
The molecular formula of E-5531 is C73H136N2O22P2.
What is the molecular weight of E-5531?
The molecular weight of E-5531 is 1454.91 g/mol.
Where can I buy E-5531?
You can request a quote for E-5531 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for E-5531?
Yes, KEHONG BIO provides custom synthesis services for E-5531 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.