7-O-Palmitoylokadaic acid
TL;DR: 7-O-Palmitoylokadaic acid (CAS 118745-19-0) is a chemical compound with molecular formula C60H98O14 and molecular weight 1042.70 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hexadecanoyloxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid
Also Known As: 7-O-PALMITOYLOKADAIC ACID, Acanthifolicin, 9,10-deepithio-9,10-didehydro-, 7-hexadecanoate, AMMONIUM, (VINYLENEBIS(p-PHENYLENEOXYETHYLENE))BIS(TRIMETHYL-, DIIODIDE, (2R)-3-[(4S,6R,7R,10S)-4-[(E,2R)-4-[(2S,2'R,4R,4aS,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(6S,9R,10S)-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]-7-hexadecanoyloxy-2-methyl-5,11-dioxaspiro[5.5]undec-1-en-10-yl]-2-hydroxy-2-methylpropanoic acid, 1,7-Dioxaspiro(5.5)undec-10-ene-2-propanoic acid, alpha-hydroxy-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'-methylenespiro(furan-2(3H),2'(3'H)-pyrano(3,2-b)pyran)-5-yl)-2-propenyl)-5-((1-oxohexadecyl)oxy)-
| Molecular Formula | C60H98O14 |
|---|---|
| Molecular Weight | 1042.70 g/mol |
| LogP | 11.2458 |
| Topological Polar Surface Area | 188.9 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 25 |
| Exact Mass | 1042.6957 |
| Heavy Atoms | 74 |
| Complexity | 1860.5399 |
Chemical Identifiers
| CAS Number | 118745-19-0 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@H](O[C@@]12C=C(C[C@H](O2)[C@H](C)/C=C/[C@H]3CC[C@@]4(O3)CC[C@@H]5[C@@H](O4)[C@@H](C(=C)[C@H](O5)[C@H](C[C@H](C)[C@@H]6[C@@H](CC[C@@]7(O6)CCCCO7)C)O)O)C)C[C@](C)(C(=O)O)O |
Product Overview
7-O-Palmitoylokadaic acid (CAS 118745-19-0), with molecular formula C60H98O14 and molecular weight 1042.70 g/mol. IUPAC: (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6S,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-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]-11-hexadecanoyloxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid.
Chemical Property Profile of 7-O-Palmitoylokadaic acid
Property Insights of 7-O-Palmitoylokadaic acid
The XLogP value of 11.2458 indicates that 7-O-Palmitoylokadaic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 188.9 Ų indicates high polarity, suggesting 7-O-Palmitoylokadaic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 7-O-Palmitoylokadaic acid has 4 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 7-O-Palmitoylokadaic acid?
The CAS number of 7-O-Palmitoylokadaic acid is 118745-19-0.
What is the molecular formula of 7-O-Palmitoylokadaic acid?
The molecular formula of 7-O-Palmitoylokadaic acid is C60H98O14.
What is the molecular weight of 7-O-Palmitoylokadaic acid?
The molecular weight of 7-O-Palmitoylokadaic acid is 1042.70 g/mol.
Where can I buy 7-O-Palmitoylokadaic acid?
You can request a quote for 7-O-Palmitoylokadaic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 7-O-Palmitoylokadaic acid?
Yes, KEHONG BIO provides custom synthesis services for 7-O-Palmitoylokadaic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.