Acanthifolicin methyl ester
TL;DR: Acanthifolicin methyl ester (CAS 78111-16-7) is a chemical compound with molecular formula C45H70O13S and molecular weight 850.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-hydroxy-3-[5'-hydroxy-4-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-6-methylspiro[3-oxa-7-thiabicyclo[4.1.0]heptane-2,6'-oxane]-2'-yl]-2-methylpropanoate
Also Known As: Acanthifolicin methyl ester, Acanthifolicin, methyl ester, methyl 2-hydroxy-3-[5'-hydroxy-4-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-6-methylspiro[3-oxa-7-thiabicyclo[4.1.0]heptane-2,6'-oxane]-2'-yl]-2-methylpropanoate, methyl 2-hydroxy-3-[5'-hydroxy-3-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[5,6-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-1-methylspiro[4-oxa-7-thiabicyclo[4.1.0]heptane-5,6'-oxane]-2'-yl]-2-methylpropanoate, methyl 2-hydroxy-3-[5'-hydroxy-4-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-6-methylspiro[3-oxa-7-thiabicyclo[4.1.0]hep
| Molecular Formula | C45H70O13S |
|---|---|
| Molecular Weight | 850.45 g/mol |
| LogP | 5.2298 |
| Topological Polar Surface Area | 171.83 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 10 |
| Exact Mass | 850.45374 |
| Heavy Atoms | 59 |
| Complexity | 1569.1973 |
Chemical Identifiers
| CAS Number | 78111-16-7 |
|---|---|
| SMILES | CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC7(C(S7)C8(O6)C(CCC(O8)CC(C)(C(=O)OC)O)O)C)O)O |
Product Overview
Acanthifolicin methyl ester (CAS 78111-16-7), with molecular formula C45H70O13S and molecular weight 850.45 g/mol. IUPAC: methyl 2-hydroxy-3-[5'-hydroxy-4-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-6-methylspiro[3-oxa-7-thiabicyclo[4.1.0]heptane-2,6'-oxane]-2'-yl]-2-methylpropanoate.
Chemical Property Profile of Acanthifolicin methyl ester
Property Insights of Acanthifolicin methyl ester
The XLogP value of 5.2298 indicates that Acanthifolicin methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 171.83 Ų indicates high polarity, suggesting Acanthifolicin methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Acanthifolicin methyl ester has 4 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acanthifolicin methyl ester?
The CAS number of Acanthifolicin methyl ester is 78111-16-7.
What is the molecular formula of Acanthifolicin methyl ester?
The molecular formula of Acanthifolicin methyl ester is C45H70O13S.
What is the molecular weight of Acanthifolicin methyl ester?
The molecular weight of Acanthifolicin methyl ester is 850.45 g/mol.
Where can I buy Acanthifolicin methyl ester?
You can request a quote for Acanthifolicin methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acanthifolicin methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acanthifolicin methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.