[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate

C47H68F3N3O11 — CID 123543441

About [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate (PubChem CID 123543441) has the molecular formula C47H68F3N3O11 and a molecular weight of 908.06 g/mol. Its IUPAC name is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate.

Molecular Properties

• Compound Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate
• PubChem CID: 123543441
• Molecular Formula: C47H68F3N3O11
• Molecular Weight: 908.06 g/mol
• Exact Mass: 907.48
• IUPAC Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate
• SMILES: CCC1OC(=O)C(C)C(OC(=O)Cc2cc(F)c(F)cc2F)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=C(C)c2ccc(OC)cc2)C(C)C(O)C1(C)O
• InChI: InChI=1S/C47H68F3N3O11/c1-14-37-47(9,58)42(56)26(4)39(52-51-29(7)30-15-17-32(59-12)18-16-30)24(2)23-46(8,60-13)43(64-45-40(55)36(53(10)11)19-25(3)61-45)27(5)41(28(6)44(57)62-37)63-38(54)21-31-20-34(49)35(50)22-33(31)48/h15-18,20,22,24-28,36-37,40-43,45,55-56,58H,14,19,21,23H2,1-13H3
• InChIKey: RTMZGAQMNOYBND-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 178.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.06
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate?

The IUPAC name of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate (CID 123543441) is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate.

What is the SMILES notation for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate?

The canonical SMILES for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate is CCC1OC(=O)C(C)C(OC(=O)Cc2cc(F)c(F)cc2F)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=C(C)c2ccc(OC)cc2)C(C)C(O)C1(C)O.

What is the InChIKey of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate?

The InChIKey is RTMZGAQMNOYBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H68F3N3O11/c1-14-37-47(9,58)42(56)26(4)39(52-51-29(7)30-15-17-32(59-12)18-16-30)24(2)23-46(8,60-13)43(64-45-40(55)36(53(10)11)19-25(3)61-45)27(5)41(28(6)44(57)62-37)63-38(54)21-31-20-34(49)35(50)22-33(31)48/h15-18,20,22,24-28,36-37,40-43,45,55-56,58H,14,19,21,23H2,1-13H3.

What are the key properties of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate?

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate has a molecular weight of 908.06 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-10-[1-(4-methoxyphenyl)ethylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(2,4,5-trifluorophenyl)acetate is sourced from PubChem (CID 123543441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).