冈田酸
TL;DR: 冈田酸 (CAS 78111-17-8) 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.
冈田酸
2-hydroxy-3-[11-hydroxy-2-[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]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
Also Known As: okadaic acid, halochondrine A, 9,10-Deepithio-9,10-didehydroacanthifolicin, 1,7-Dioxaspiro[5.5]undec-10-ene-2-propanoic acid, .alpha.,5-dihydroxy-.alpha.,10-dimethyl-8-[(1R,2E)-1-methyl-3-[(2R,4'aR,5R,6'S,8'R,8'aS)-octahydro-8'-hydroxy-6'-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl]butyl]-7'-methylenes, 2-hydroxy-3-[7-hydroxy-4-[4-[4-hydroxy-2-[1-hydroxy-3-(9-methyl-5,11-dioxaspiro[5.5]undecan-10-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]-2-methyl-5,11-dioxaspiro[5.5]undec-1-en-10-yl]-2-methylpropanoic 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 | 78111-17-8 |
|---|---|
| SMILES | CC1CCC2(CCCCO2)OC1C(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 | QNDVLZJODHBUFM-UHFFFAOYSA-N |
Product Overview
冈田酸 (CAS 78111-17-8), 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-(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]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid.
Chemical Property Profile of 冈田酸
Property Insights of 冈田酸
The XLogP value of 3.4 indicates that 冈田酸 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 183.0 Ų indicates high polarity, suggesting 冈田酸 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 冈田酸 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 冈田酸?
The CAS number of 冈田酸 is 78111-17-8.
What is the molecular formula of 冈田酸?
The molecular formula of 冈田酸 is C44H68O13.
What is the molecular weight of 冈田酸?
The molecular weight of 冈田酸 is 804.47 g/mol.
Where can I buy 冈田酸?
You can request a quote for 冈田酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 冈田酸?
Yes, KEHONG BIO provides custom synthesis services for 冈田酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.