Orthoesterol A disulfate
TL;DR: Orthoesterol A disulfate (CAS 131010-92-9) is a chemical compound with molecular formula C33H52O11S2-2 and molecular weight 688.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(1S,3S,7S,9S,10S,12S,16S,18S,22R)-1,3,7-trimethyl-22-[(Z)-2-propan-2-ylbut-2-enyl]-20-propyl-9-sulfonatooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] sulfate
Also Known As: Orthoesterol A disulfate, [[(Z)-2-isopropylbut-2-enyl]-trimethyl-propyl-sulfooxy-[?]yl] hydrogen sulfate
| Molecular Formula | C33H52O11S2-2 |
|---|---|
| Molecular Weight | 688.30 g/mol |
| LogP | 5.5751 |
| Topological Polar Surface Area | 160.55 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Exact Mass | 688.2951 |
| Heavy Atoms | 46 |
| Complexity | 1430.239 |
Chemical Identifiers
| CAS Number | 131010-92-9 |
|---|---|
| SMILES | CCCC12O[C@H]3C[C@H]4C5CC[C@H]6C[C@@H]([C@H](C[C@@]6(C5CC[C@@]4(C3[C@](O1)([C@H](O2)C/C(=C/C)/C(C)C)C)C)C)OS(=O)(=O)[O-])OS(=O)(=O)[O-] |
Product Overview
Orthoesterol A disulfate (CAS 131010-92-9), with molecular formula C33H52O11S2-2 and molecular weight 688.30 g/mol. IUPAC: [(1S,3S,7S,9S,10S,12S,16S,18S,22R)-1,3,7-trimethyl-22-[(Z)-2-propan-2-ylbut-2-enyl]-20-propyl-9-sulfonatooxy-19,21,23-trioxahexacyclo[18.2.1.02,18.03,16.06,15.07,12]tricosan-10-yl] sulfate.
Chemical Property Profile of Orthoesterol A disulfate
Property Insights of Orthoesterol A disulfate
The XLogP value of 5.5751 indicates that Orthoesterol A disulfate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 160.55 Ų indicates high polarity, suggesting Orthoesterol A disulfate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Orthoesterol A disulfate has 0 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Orthoesterol A disulfate?
The CAS number of Orthoesterol A disulfate is 131010-92-9.
What is the molecular formula of Orthoesterol A disulfate?
The molecular formula of Orthoesterol A disulfate is C33H52O11S2-2.
What is the molecular weight of Orthoesterol A disulfate?
The molecular weight of Orthoesterol A disulfate is 688.30 g/mol.
Where can I buy Orthoesterol A disulfate?
You can request a quote for Orthoesterol A disulfate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Orthoesterol A disulfate?
Yes, KEHONG BIO provides custom synthesis services for Orthoesterol A disulfate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.