Urdamycin E
TL;DR: Urdamycin E (CAS 104542-47-4) is a chemical compound with molecular formula C44H58O17S and molecular weight 890.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Also Known As: Urdamycin E, Urdamycin-E, (3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione, (3R)-9-[3-O-[(2S)-5alpha-[(2,6-Dideoxy-beta-D-arabino-hexopyranosyl)oxy]tetrahydro-6alpha-methyl-2H-pyran-2beta-yl]-2,6-dideoxy-beta-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3alpha,4aalpha,8-trihydroxy-3-methyl-5-methylthio-12balpha-[[(2S)-tetrahydro-5alpha-hydroxy-6alpha-methyl-2H-pyran-2beta-yl]oxy]benz[a]anthracene-1,7,12(2H)-trione, (3R,4aS,12bS)-9-((2R,4R,5R,6R)-4-((2S,5S,6S)-5-((2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl)oxy-5-hydroxy-6-methyloxan-2-yl)-3,4a,8-trihydroxy-12b-((2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo(a)anthracene-1,7,12-trione
| Molecular Formula | C44H58O17S |
|---|---|
| Molecular Weight | 890.34 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 283.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 8 |
| Exact Mass | 890.3395 |
| Heavy Atoms | 62 |
| Complexity | 1810.0 |
Chemical Identifiers
| CAS Number | 104542-47-4 |
|---|---|
| SMILES | C[C@H]1[C@H](CC[C@@H](O1)O[C@]23C(=O)C[C@](C[C@]2(C(=CC4=C3C(=O)C5=C(C4=O)C(=C(C=C5)[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O)O)SC)O)(C)O)O |
| InChIKey | WDNBUGBJVRAIKE-JGRVRNPESA-N |
Product Overview
Urdamycin E (CAS 104542-47-4), with molecular formula C44H58O17S and molecular weight 890.34 g/mol. IUPAC: (3R,4aS,12bS)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,4a,8-trihydroxy-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-5-methylsulfanyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione.
Chemical Property Profile of Urdamycin E
Property Insights of Urdamycin E
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Urdamycin E. The TPSA of 283.0 Ų indicates high polarity, suggesting Urdamycin E may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Urdamycin E has 7 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 Urdamycin E?
The CAS number of Urdamycin E is 104542-47-4.
What is the molecular formula of Urdamycin E?
The molecular formula of Urdamycin E is C44H58O17S.
What is the molecular weight of Urdamycin E?
The molecular weight of Urdamycin E is 890.34 g/mol.
Where can I buy Urdamycin E?
You can request a quote for Urdamycin E directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Urdamycin E?
Yes, KEHONG BIO provides custom synthesis services for Urdamycin E and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.