Lactucain C
TL;DR: Lactucain C (CAS 541547-01-7) is a chemical compound with molecular formula C46H44O13 and molecular weight 804.28 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate
Also Known As: Lactucain C, J1.910.229G, [(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate, ((3S,3aR,4S,9aS,9bR)-4-(((3aR,4S,9aS,9bR)-9-((2-(4-hydroxyphenyl)acetyl)oxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl)oxy)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno(8,7-b)furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate, (3S,3aR,3a R,4S,4 S)-3,6,6 -Trimethyl-9,9 -bis[(4-hydroxyphenyl)acetoxymethyl]-3 -methylene-[4,4 -oxybis(3,3a,4,5,9abeta,9balpha-hexahydroazuleno[4,5-b]furan-2,7-dione)]
| Molecular Formula | C46H44O13 |
|---|---|
| Molecular Weight | 804.28 g/mol |
| LogP | 4.6897 |
| Topological Polar Surface Area | 189.03 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 10 |
| Exact Mass | 804.2782 |
| Heavy Atoms | 59 |
| Complexity | 2291.4775 |
Chemical Identifiers
| CAS Number | 541547-01-7 |
|---|---|
| SMILES | C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C |
Product Overview
Lactucain C (CAS 541547-01-7), with molecular formula C46H44O13 and molecular weight 804.28 g/mol. IUPAC: [(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate.
Chemical Property Profile of Lactucain C
Property Insights of Lactucain C
The XLogP value of 4.6897 indicates that Lactucain C is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 189.03 Ų indicates high polarity, suggesting Lactucain C may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Lactucain C has 2 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 Lactucain C?
The CAS number of Lactucain C is 541547-01-7.
What is the molecular formula of Lactucain C?
The molecular formula of Lactucain C is C46H44O13.
What is the molecular weight of Lactucain C?
The molecular weight of Lactucain C is 804.28 g/mol.
Where can I buy Lactucain C?
You can request a quote for Lactucain C directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Lactucain C?
Yes, KEHONG BIO provides custom synthesis services for Lactucain C and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.