Trigonelloside B
TL;DR: Trigonelloside B (CAS 60478-70-8) is a chemical compound with molecular formula C52H86O22 and molecular weight 1062.56 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,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,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]-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: Trigonelloside B, Methylprotodioscin, Methylprotoneodioscin
| Molecular Formula | C52H86O22 |
|---|---|
| Molecular Weight | 1062.56 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 335.0 Ų |
| Hydrogen Bond Donors | 12 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 15 |
| Exact Mass | 1062.561 |
| Heavy Atoms | 74 |
| Complexity | 1920.0 |
Chemical Identifiers
| CAS Number | 60478-70-8 |
|---|---|
| SMILES | C[C@H]1[C@H]2[C@H](CC3[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@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC |
| InChIKey | HSSJYSJXBOCKQM-SXJRTGLJSA-N |
Product Overview
Trigonelloside B (CAS 60478-70-8), with molecular formula C52H86O22 and molecular weight 1062.56 g/mol. IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,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]-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 Trigonelloside B
Property Insights of Trigonelloside B
The XLogP value of -0.7 indicates that Trigonelloside B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 335.0 Ų indicates high polarity, suggesting Trigonelloside B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Trigonelloside B 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 Trigonelloside B?
The CAS number of Trigonelloside B is 60478-70-8.
What is the molecular formula of Trigonelloside B?
The molecular formula of Trigonelloside B is C52H86O22.
What is the molecular weight of Trigonelloside B?
The molecular weight of Trigonelloside B is 1062.56 g/mol.
Where can I buy Trigonelloside B?
You can request a quote for Trigonelloside B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Trigonelloside B?
Yes, KEHONG BIO provides custom synthesis services for Trigonelloside B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.