Methylprotogracillin
TL;DR: Methylprotogracillin (CAS 54522-53-1) is a chemical compound with molecular formula C52H86O23 and molecular weight 1078.56 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4R,5R,6S)-2-[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: Methylprotogracillin, Methyl protogracillin, Methyl protogracillinMethylprotogracillin, (2S,3R,4R,5R,6S)-2-[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-16-{[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0(2),?.0?,?.0(1)(3),(1)?]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Molecular Formula | C52H86O23 |
|---|---|
| Molecular Weight | 1078.56 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 355.0 Ų |
| Hydrogen Bond Donors | 13 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 16 |
| Exact Mass | 1078.556 |
| Heavy Atoms | 75 |
| Complexity | 1940.0 |
Chemical Identifiers
| CAS Number | 54522-53-1 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6C([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| InChIKey | LOSNTJHBTWBJCC-OOVOOHTRSA-N |
Product Overview
Methylprotogracillin (CAS 54522-53-1), with molecular formula C52H86O23 and molecular weight 1078.56 g/mol. IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
Chemical Property Profile of Methylprotogracillin
Property Insights of Methylprotogracillin
The XLogP value of -0.7 indicates that Methylprotogracillin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 355.0 Ų indicates high polarity, suggesting Methylprotogracillin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methylprotogracillin has 13 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Methylprotogracillin?
The CAS number of Methylprotogracillin is 54522-53-1.
What is the molecular formula of Methylprotogracillin?
The molecular formula of Methylprotogracillin is C52H86O23.
What is the molecular weight of Methylprotogracillin?
The molecular weight of Methylprotogracillin is 1078.56 g/mol.
Where can I buy Methylprotogracillin?
You can request a quote for Methylprotogracillin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylprotogracillin?
Yes, KEHONG BIO provides custom synthesis services for Methylprotogracillin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.