Aculeatiside A
TL;DR: Aculeatiside A (CAS 86848-73-9) is a chemical compound with molecular formula C51H82O22 and molecular weight 1046.53 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,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Also Known As: Aculeatiside A, beta-D-Glucopyranoside, (3beta,22alpha,25S)-22,25-epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->4))-, beta-D-Glucopyranoside, (3beta,22alpha,25S)-22,25-epoxy-26-(beta-D-glucopyranosyloxy)furost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-4))-
| Molecular Formula | C51H82O22 |
|---|---|
| Molecular Weight | 1046.53 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 335.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 11 |
| Exact Mass | 1046.5298 |
| Heavy Atoms | 73 |
| Complexity | 1970.0 |
Chemical Identifiers
| CAS Number | 86848-73-9 |
|---|---|
| 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]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@@](O9)(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| InChIKey | CAQVTBKPDXKPJU-DXFNOYLOSA-N |
Product Overview
Aculeatiside A (CAS 86848-73-9), with molecular formula C51H82O22 and molecular weight 1046.53 g/mol. IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5'-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
Chemical Property Profile of Aculeatiside A
Property Insights of Aculeatiside A
The XLogP value of -1.5 indicates that Aculeatiside A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 335.0 Ų indicates high polarity, suggesting Aculeatiside A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Aculeatiside A has 12 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Aculeatiside A?
The CAS number of Aculeatiside A is 86848-73-9.
What is the molecular formula of Aculeatiside A?
The molecular formula of Aculeatiside A is C51H82O22.
What is the molecular weight of Aculeatiside A?
The molecular weight of Aculeatiside A is 1046.53 g/mol.
Where can I buy Aculeatiside A?
You can request a quote for Aculeatiside A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Aculeatiside A?
Yes, KEHONG BIO provides custom synthesis services for Aculeatiside A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.