4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate

C43H74FNO16 — CID 85150383

About 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate

4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate (PubChem CID 85150383) has the molecular formula C43H74FNO16 and a molecular weight of 880.05 g/mol. Its IUPAC name is 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate.

Molecular Properties

• Compound Name: 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
• PubChem CID: 85150383
• Molecular Formula: C43H74FNO16
• Molecular Weight: 880.05 g/mol
• Exact Mass: 879.50
• IUPAC Name: 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate
• SMILES: CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)(F)CC2(C)O)OC(C)CC1N(C)C
• InChI: InChI=1S/C43H74FNO16/c1-15-28-43(11,53)35(49)25(6)34(48)40(8,44)21-41(9,52)37(23(4)32(24(5)38(51)58-28)60-31-20-42(10,54-14)36(50)26(7)57-31)61-39-33(27(45(12)13)19-22(3)56-39)59-30(47)18-17-29(46)55-16-2/h22-28,31-33,35-37,39,49-50,52-53H,15-21H2,1-14H3
• InChIKey: GFIQERTUSVTTRE-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 226.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.05
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate?

The IUPAC name of 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate (CID 85150383) is 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate.

What is the SMILES notation for 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate?

The canonical SMILES for 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate is CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)(F)CC2(C)O)OC(C)CC1N(C)C.

What is the InChIKey of 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate?

The InChIKey is GFIQERTUSVTTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74FNO16/c1-15-28-43(11,53)35(49)25(6)34(48)40(8,44)21-41(9,52)37(23(4)32(24(5)38(51)58-28)60-31-20-42(10,54-14)36(50)26(7)57-31)61-39-33(27(45(12)13)19-22(3)56-39)59-30(47)18-17-29(46)55-16-2/h22-28,31-33,35-37,39,49-50,52-53H,15-21H2,1-14H3.

What are the key properties of 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate?

4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate has a molecular weight of 880.05 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[4-(dimethylamino)-2-[[14-ethyl-9-fluoro-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 1-O-ethyl butanedioate is sourced from PubChem (CID 85150383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).