139933-46-3酸式
TL;DR: 139933-46-3酸式 (CAS 139933-46-3) is a chemical compound with molecular formula C44H68O13 and molecular weight 804.47 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
139933-46-3酸式
2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(11-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]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
Also Known As: Dinophysistoxin 2, 139933-46-3 for acid form, (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4As,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,6R,11R)-11-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]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid, 2-hydroxy-3-[11-hydroxy-2-[3-[4-hydroxy-2-[1-hydroxy-3-(11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methyl-propanoic acid
| Molecular Formula | C44H68O13 |
|---|---|
| Molecular Weight | 804.47 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 183.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 804.466 |
| Heavy Atoms | 57 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 139933-46-3 |
|---|---|
| SMILES | CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O |
| InChIKey | BRFKTXCAUCYQBT-UHFFFAOYSA-N |
Product Overview
139933-46-3酸式 (CAS 139933-46-3), with molecular formula C44H68O13 and molecular weight 804.47 g/mol. IUPAC: 2-hydroxy-3-[11-hydroxy-2-[4-[4-hydroxy-2-[1-hydroxy-3-(11-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]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid.
Chemical Property Profile of 139933-46-3酸式
Property Insights of 139933-46-3酸式
The XLogP value of 3.4 indicates that 139933-46-3酸式 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 183.0 Ų indicates high polarity, suggesting 139933-46-3酸式 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 139933-46-3酸式 has 5 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 139933-46-3酸式?
The CAS number of 139933-46-3酸式 is 139933-46-3.
What is the molecular formula of 139933-46-3酸式?
The molecular formula of 139933-46-3酸式 is C44H68O13.
What is the molecular weight of 139933-46-3酸式?
The molecular weight of 139933-46-3酸式 is 804.47 g/mol.
Where can I buy 139933-46-3酸式?
You can request a quote for 139933-46-3酸式 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 139933-46-3酸式?
Yes, KEHONG BIO provides custom synthesis services for 139933-46-3酸式 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.