Ibotalactone B
TL;DR: Ibotalactone B (CAS 123562-49-2) is a chemical compound with molecular formula C25H28O14 and molecular weight 552.1479 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(1R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid
Also Known As: Ibotalactone B, (1R,4aS,8S,8aS)-8-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-methyl-3-oxo-4,4a,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-5-carboxylic acid, 3-O-(6'-O-Stearoylglucosyl)stigmasta-5,25(27)-diene, (1R)-8beta-[6-O-[(E)-3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]-beta-D-glucopyranosyloxy]-4,4abeta,8,8abeta-tetrahydro-1beta-methyl-3-oxo-1H,3H-pyrano[3,4-c]pyran-5-carboxylic acid, (1S,4aS,8R,8aS)-1-{[(2S,3R,4S,5S,6R)-6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-8-methyl-6-oxo-1H,4aH,5H,6H,8H,8aH-pyrano[3,4-c]pyran-4-carboxylic acid
Technical Specifications
| Molecular Formula | C25H28O14 |
| Molecular Weight | 552.1479 g/mol |
| XLogP | -0.6 |
| Topological Polar Surface Area (TPSA) | 219.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 8 |
| Exact Mass | 552.1479 Da |
| Heavy Atoms | 39 |
| Complexity | 980.0 |
| SMILES | C[C@@H]1[C@@H]2[C@H](CC(=O)O1)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)C(=O)O |
| InChIKey | LNUWWJOQXXRYFK-WTRMFIOSSA-N |
Chemical Property Profile of Ibotalactone B
Property Insights of Ibotalactone B
The XLogP value of -0.6 indicates that Ibotalactone B is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 219.0 Ų indicates high polarity, suggesting Ibotalactone B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ibotalactone B has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Ibotalactone B?
The CAS number of Ibotalactone B is 123562-49-2.
What is the molecular formula of Ibotalactone B?
The molecular formula of Ibotalactone B is C25H28O14.
What is the molecular weight of Ibotalactone B?
The molecular weight of Ibotalactone B is 552.1479 g/mol.
Where can I buy Ibotalactone B?
You can request a quote for Ibotalactone B directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Ibotalactone B?
Yes, CoreyChem provides custom synthesis services for Ibotalactone B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.