Meliatoxin B1
TL;DR: Meliatoxin B1 (CAS 87617-81-0) is a chemical compound with molecular formula C35H46O12 and molecular weight 658.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate
Also Known As: Meliatoxin B1, 2,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta(a)phenanthren-20-yl 2-methylbutanoate, 2,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta[a]phenanthren-20-yl 2-methylbutanoate, 7,8-Bis(acetyloxy)-1-(furan-3-yl)-4,9-dihydroxy-3b,6,11a-trimethyl-2,10-dioxohexadecahydro-6,9a-(methanooxymethano)cyclopenta[a]phenanthren-14-yl 2-methylbutanoate, RefChem:1059277
| Molecular Formula | C35H46O12 |
|---|---|
| Molecular Weight | 658.30 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 176.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Exact Mass | 658.29895 |
| Heavy Atoms | 47 |
| Complexity | 1350.0 |
Chemical Identifiers
| CAS Number | 87617-81-0 |
|---|---|
| SMILES | CCC(C)C(=O)OC1C2(C3CC(C4(C5CC(=O)C(C5(CC(=O)C4C3(CO1)C(C(C2OC(=O)C)OC(=O)C)O)C)C6=COC=C6)C)O)C |
| InChIKey | PGTAYRVRANEPEM-UHFFFAOYSA-N |
Product Overview
Meliatoxin B1 (CAS 87617-81-0), with molecular formula C35H46O12 and molecular weight 658.30 g/mol. IUPAC: [19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylbutanoate.
Chemical Property Profile of Meliatoxin B1
Property Insights of Meliatoxin B1
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Meliatoxin B1. The TPSA of 176.0 Ų indicates high polarity, suggesting Meliatoxin B1 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Meliatoxin B1 has 2 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 Meliatoxin B1?
The CAS number of Meliatoxin B1 is 87617-81-0.
What is the molecular formula of Meliatoxin B1?
The molecular formula of Meliatoxin B1 is C35H46O12.
What is the molecular weight of Meliatoxin B1?
The molecular weight of Meliatoxin B1 is 658.30 g/mol.
Where can I buy Meliatoxin B1?
You can request a quote for Meliatoxin B1 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Meliatoxin B1?
Yes, KEHONG BIO provides custom synthesis services for Meliatoxin B1 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.