Ibisterol sulfate
TL;DR: Ibisterol sulfate (CAS 148101-50-2) is a chemical compound with molecular formula C31H52O12S3 and molecular weight 712.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
Ibisterol sulfate
[(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Also Known As: Ibisterol sulfate, (1R,3aS,5S,7S,8S,9aS,11aR)-3a,9a,11a-Trimethyl-1-{(2R)-4-[2-methyl-1-(propan-2-yl)cyclopropyl]butan-2-yl}-2,3,3a,3b,4,5,5a,6,7,8,9,9a,11,11a-tetradecahydro-1H-cyclopenta[a]phenanthrene-5,7,8-triyl tris(hydrogen sulfate), [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate, [(2S,3S,6S,10S,13R,14S,17R)-17-[(1R)-3-(1-isopropyl-2-methyl-cyclopropyl)-1-methyl-propyl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate, 14-Methyl-2,3-[2,3-[2-methyl-1-(1-methylethyl)cyclopropyl]-24-norchol-9(11)-ene-2,3,6-triol, tris(hydrogen sulfate), (2.beta.,3.alpha.,6.alpha.)
| Molecular Formula | C31H52O12S3 |
|---|---|
| Molecular Weight | 712.26 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 216.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 11 |
| Exact Mass | 712.2621 |
| Heavy Atoms | 46 |
| Complexity | 1540.0 |
Chemical Identifiers
| CAS Number | 148101-50-2 |
|---|---|
| SMILES | CC1CC1(CC[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC=C4C3C[C@@H](C5[C@@]4(C[C@@H]([C@H](C5)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C)C)C(C)C |
| InChIKey | FWGYFSFKAJGECF-HJDVAISOSA-N |
Product Overview
Ibisterol sulfate (CAS 148101-50-2), with molecular formula C31H52O12S3 and molecular weight 712.26 g/mol. IUPAC: [(2S,3S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate.
Chemical Property Profile of Ibisterol sulfate
Property Insights of Ibisterol sulfate
The XLogP value of 6.0 indicates that Ibisterol sulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 216.0 Ų indicates high polarity, suggesting Ibisterol sulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ibisterol sulfate has 3 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ibisterol sulfate?
The CAS number of Ibisterol sulfate is 148101-50-2.
What is the molecular formula of Ibisterol sulfate?
The molecular formula of Ibisterol sulfate is C31H52O12S3.
What is the molecular weight of Ibisterol sulfate?
The molecular weight of Ibisterol sulfate is 712.26 g/mol.
Where can I buy Ibisterol sulfate?
You can request a quote for Ibisterol sulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ibisterol sulfate?
Yes, KEHONG BIO provides custom synthesis services for Ibisterol sulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.