Ergophilone B
TL;DR: Ergophilone B (CAS 166547-10-0) is a chemical compound with molecular formula C49H58O10 and molecular weight 806.40 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene-11-carboxylic acid
Also Known As: Ergophilone B, (1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene-11-carboxylic acid, (1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-((7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl)-14-((E,2R,5R)-5,6-dimethylhept-3-en-2-yl)-5-hydroxy-2,15-dimethylpentacyclo(10.5.2.02,7.09,18.015,19)nonadeca-7,18-diene-11-carboxylic acid, 10-(7-(2,4-Dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl)-14-((3E)-5,6-dimethylhept-3-en-2-yl)-5-hydroxy-2,15-dimethylpentacyclo(10.5.2.0,.0,.0,)nonadeca-7,18-diene-11-carboxylate, 10-[7-(2,4-Dihydroxy-6-methylbenzoyloxy)-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl]-14-[(3E)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.0,.0,.0,]nonadeca-7,18-diene-11-carboxylate
| Molecular Formula | C49H58O10 |
|---|---|
| Molecular Weight | 806.40 g/mol |
| LogP | 8.46922 |
| Topological Polar Surface Area | 167.66 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 806.403 |
| Heavy Atoms | 59 |
| Complexity | 2210.538 |
Chemical Identifiers
| CAS Number | 166547-10-0 |
|---|---|
| SMILES | CC1=CC(=CC(=C1C(=O)O[C@@]2(C(=O)C=C3C=C(OC=C3C2=O)[C@@H]4[C@@H]5C=C6C[C@H](CC[C@@]6([C@@H]7C5=C8[C@@H]([C@H]4C(=O)O)C[C@@H]([C@]8(CC7)C)[C@H](C)/C=C/[C@H](C)C(C)C)C)O)C)O)O |
Product Overview
Ergophilone B (CAS 166547-10-0), with molecular formula C49H58O10 and molecular weight 806.40 g/mol. IUPAC: (1R,2R,5S,9S,10R,11R,12R,14R,15R)-10-[(7R)-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxoisochromen-3-yl]-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,15-dimethylpentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-7,18-diene-11-carboxylic acid.
Chemical Property Profile of Ergophilone B
Property Insights of Ergophilone B
The XLogP value of 8.46922 indicates that Ergophilone B is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 167.66 Ų indicates high polarity, suggesting Ergophilone B may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ergophilone B has 4 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ergophilone B?
The CAS number of Ergophilone B is 166547-10-0.
What is the molecular formula of Ergophilone B?
The molecular formula of Ergophilone B is C49H58O10.
What is the molecular weight of Ergophilone B?
The molecular weight of Ergophilone B is 806.40 g/mol.
Where can I buy Ergophilone B?
You can request a quote for Ergophilone B directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ergophilone B?
Yes, KEHONG BIO provides custom synthesis services for Ergophilone B and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.