6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

C47H72FN3O11 — CID 123384902

About 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (PubChem CID 123384902) has the molecular formula C47H72FN3O11 and a molecular weight of 874.10 g/mol. Its IUPAC name is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

Molecular Properties

• Compound Name: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• PubChem CID: 123384902
• Molecular Formula: C47H72FN3O11
• Molecular Weight: 874.10 g/mol
• Exact Mass: 873.52
• IUPAC Name: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
• SMILES: CCC1OC(=O)C(C)C(OC(O)Cc2cc(C)cc(F)c2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=Cc2ccc(OC)cc2)C(C)C(O)C1(C)O
• InChI: InChI=1S/C47H72FN3O11/c1-14-37-47(9,56)42(54)29(5)39(50-49-25-32-15-17-35(57-12)18-16-32)27(3)24-46(8,58-13)43(62-45-40(53)36(51(10)11)21-28(4)59-45)30(6)41(31(7)44(55)60-37)61-38(52)23-33-19-26(2)20-34(48)22-33/h15-20,22,25,27-31,36-38,40-43,45,52-54,56H,14,21,23-24H2,1-13H3
• InChIKey: ZLUVGFUDJKXDMU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 181.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.10
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The IUPAC name of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one (CID 123384902) is 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one.

What is the SMILES notation for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The canonical SMILES for 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is CCC1OC(=O)C(C)C(OC(O)Cc2cc(C)cc(F)c2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=Cc2ccc(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-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

The InChIKey is ZLUVGFUDJKXDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H72FN3O11/c1-14-37-47(9,56)42(54)29(5)39(50-49-25-32-15-17-35(57-12)18-16-32)27(3)24-46(8,58-13)43(62-45-40(53)36(51(10)11)21-28(4)59-45)30(6)41(31(7)44(55)60-37)61-38(52)23-33-19-26(2)20-34(48)22-33/h15-20,22,25,27-31,36-38,40-43,45,52-54,56H,14,21,23-24H2,1-13H3.

What are the key properties of 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one?

6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one has a molecular weight of 874.10 g/mol, XLogP of 5.46, 12 rotatable bonds, 4 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-4-[2-(3-fluoro-5-methylphenyl)-1-hydroxyethoxy]-12,13-dihydroxy-7-methoxy-10-[(4-methoxyphenyl)methylidenehydrazinylidene]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one is sourced from PubChem (CID 123384902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).