De(3-carboxy-1-oxo-2-propenyl)arugomycin
TL;DR: De(3-carboxy-1-oxo-2-propenyl)arugomycin (CAS 99552-19-9) is a chemical compound with molecular formula C76H110N2O34 and molecular weight 1594.69 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
Also Known As: De(3-carboxy-1-oxo-2-propenyl)arugomycin, Arugomycin, de(3-carboxy-1-oxo-2-propenyl)-, 2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin, arugomycin deriv.
| Molecular Formula | C76H110N2O34 |
|---|---|
| Molecular Weight | 1594.69 g/mol |
| LogP | 2.3917 |
| Topological Polar Surface Area | 453.26 Ų |
| Hydrogen Bond Donors | 8 |
| Hydrogen Bond Acceptors | 35 |
| Rotatable Bonds | 21 |
| Exact Mass | 1594.694 |
| Heavy Atoms | 112 |
| Complexity | 3716.4836 |
Chemical Identifiers
| CAS Number | 99552-19-9 |
|---|---|
| SMILES | CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5CC(C(C6=CC7=C(C(=C56)O)C(=O)C8=C(C=C9C(=C8C7=O)OC1C(C(C(C9(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)O)OC)(C)[N+](=O)[O-])O)N(C)C)O)O)C(=O)OC)(C)O)C)C)C)OC)O |
Product Overview
De(3-carboxy-1-oxo-2-propenyl)arugomycin (CAS 99552-19-9), with molecular formula C76H110N2O34 and molecular weight 1594.69 g/mol. IUPAC: methyl 23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate.
Chemical Property Profile of De(3-carboxy-1-oxo-2-propenyl)arugomycin
Property Insights of De(3-carboxy-1-oxo-2-propenyl)arugomycin
The XLogP value of 2.3917 suggests moderate lipophilicity, balancing water solubility and membrane permeability for De(3-carboxy-1-oxo-2-propenyl)arugomycin. The TPSA of 453.26 Ų indicates high polarity, suggesting De(3-carboxy-1-oxo-2-propenyl)arugomycin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, De(3-carboxy-1-oxo-2-propenyl)arugomycin has 8 hydrogen bond donor(s) and 35 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of De(3-carboxy-1-oxo-2-propenyl)arugomycin?
The CAS number of De(3-carboxy-1-oxo-2-propenyl)arugomycin is 99552-19-9.
What is the molecular formula of De(3-carboxy-1-oxo-2-propenyl)arugomycin?
The molecular formula of De(3-carboxy-1-oxo-2-propenyl)arugomycin is C76H110N2O34.
What is the molecular weight of De(3-carboxy-1-oxo-2-propenyl)arugomycin?
The molecular weight of De(3-carboxy-1-oxo-2-propenyl)arugomycin is 1594.69 g/mol.
Where can I buy De(3-carboxy-1-oxo-2-propenyl)arugomycin?
You can request a quote for De(3-carboxy-1-oxo-2-propenyl)arugomycin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for De(3-carboxy-1-oxo-2-propenyl)arugomycin?
Yes, KEHONG BIO provides custom synthesis services for De(3-carboxy-1-oxo-2-propenyl)arugomycin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.