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

C45H64F3N3O10 — CID 123519419

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

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate (PubChem CID 123519419) has the molecular formula C45H64F3N3O10 and a molecular weight of 864.01 g/mol. Its IUPAC name is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate.

Molecular Properties

• Compound Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate
• PubChem CID: 123519419
• Molecular Formula: C45H64F3N3O10
• Molecular Weight: 864.01 g/mol
• Exact Mass: 863.45
• IUPAC Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate
• SMILES: CCC1OC(=O)C(C)C(OC(=O)Cc2cc(F)cc(F)c2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=Cc2ccc(F)cc2)C(C)C(O)C1(C)O
• InChI: InChI=1S/C45H64F3N3O10/c1-12-35-45(8,56)40(54)26(4)37(50-49-23-29-13-15-31(46)16-14-29)24(2)22-44(7,57-11)41(61-43-38(53)34(51(9)10)17-25(3)58-43)27(5)39(28(6)42(55)59-35)60-36(52)20-30-18-32(47)21-33(48)19-30/h13-16,18-19,21,23-28,34-35,38-41,43,53-54,56H,12,17,20,22H2,1-11H3
• InChIKey: FXZGNDFTPNWUKL-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 168.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.01
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate?

The IUPAC name of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate (CID 123519419) is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate.

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

The canonical SMILES for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate is CCC1OC(=O)C(C)C(OC(=O)Cc2cc(F)cc(F)c2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=Cc2ccc(F)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-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate?

The InChIKey is FXZGNDFTPNWUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64F3N3O10/c1-12-35-45(8,56)40(54)26(4)37(50-49-23-29-13-15-31(46)16-14-29)24(2)22-44(7,57-11)41(61-43-38(53)34(51(9)10)17-25(3)58-43)27(5)39(28(6)42(55)59-35)60-36(52)20-30-18-32(47)21-33(48)19-30/h13-16,18-19,21,23-28,34-35,38-41,43,53-54,56H,12,17,20,22H2,1-11H3.

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

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate has a molecular weight of 864.01 g/mol, XLogP of 5.63, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-10-[(4-fluorophenyl)methylidenehydrazinylidene]-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-oxacyclotetradec-4-yl] 2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 123519419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).