(5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester
TL;DR: (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester (CAS 127882-59-1) is a chemical compound with molecular formula C30H29NO9 and molecular weight 547.1842 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
ethyl 4-[[(5R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoate
Also Known As: (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester, ethyl 4-[[(5R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]benzoate, Phosphinic acid,((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-3-thiazolidinyl)-,ethyl ester, Ethyl 4-{[(5R,9S)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoate, Ethyl 4-{[9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydro-2H-furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl]amino}benzoate
Technical Specifications
| Molecular Formula | C30H29NO9 |
| Molecular Weight | 547.1842 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 122.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Exact Mass | 547.1842 Da |
| Heavy Atoms | 40 |
| Complexity | 896.0 |
| SMILES | CCOC(=O)C1=CC=C(C=C1)N[C@@H]2C3COC(=O)C3[C@H](C4=CC5=C(C=C24)OCO5)C6=CC(=C(C(=C6)OC)O)OC |
| InChIKey | ZNWQWFQNGLVVJN-CTUKQDLSSA-N |
Chemical Property Profile of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester
Property Insights of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester
The XLogP value of 4.3 indicates that (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 122.0 Ų falls within the moderate polarity range, balancing permeability and solubility for (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester. Following Lipinski's Rule of Five, (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester has 2 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester?
The CAS number of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester is 127882-59-1.
What is the molecular formula of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester?
The molecular formula of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester is C30H29NO9.
What is the molecular weight of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester?
The molecular weight of (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester is 547.1842 g/mol.
Where can I buy (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester?
You can request a quote for (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester?
Yes, CoreyChem provides custom synthesis services for (5S-(5alpha,6beta,8alpha,9beta))-4-((5,5a,6,8,8a,9-Hexahydro-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxofuro(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-5-yl)amino)benzoic acid, ethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.