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

C52H72ClN3O10 — CID 123662983

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

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate (PubChem CID 123662983) has the molecular formula C52H72ClN3O10 and a molecular weight of 934.61 g/mol. Its IUPAC name is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

• Compound Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate
• PubChem CID: 123662983
• Molecular Formula: C52H72ClN3O10
• Molecular Weight: 934.61 g/mol
• Exact Mass: 933.49
• IUPAC Name: [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate
• SMILES: CCC1OC(=O)C(C)C(OC(=O)Cc2ccc(Cl)cc2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=C(C)c2ccc(-c3ccccc3)cc2)C(C)C(O)C1(C)O
• InChI: InChI=1S/C52H72ClN3O10/c1-13-42-52(9,61)47(59)32(4)44(55-54-35(7)37-21-23-39(24-22-37)38-17-15-14-16-18-38)30(2)29-51(8,62-12)48(66-50-45(58)41(56(10)11)27-31(3)63-50)33(5)46(34(6)49(60)64-42)65-43(57)28-36-19-25-40(53)26-20-36/h14-26,30-34,41-42,45-48,50,58-59,61H,13,27-29H2,1-12H3
• InChIKey: NLZXOZPWPUENBV-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 168.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.61
LogP ≤ 5	7.92
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-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate?

The IUPAC name of [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate (CID 123662983) is [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate.

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

The canonical SMILES for [6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate is CCC1OC(=O)C(C)C(OC(=O)Cc2ccc(Cl)cc2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=NN=C(C)c2ccc(-c3ccccc3)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-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate?

The InChIKey is NLZXOZPWPUENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72ClN3O10/c1-13-42-52(9,61)47(59)32(4)44(55-54-35(7)37-21-23-39(24-22-37)38-17-15-14-16-18-38)30(2)29-51(8,62-12)48(66-50-45(58)41(56(10)11)27-31(3)63-50)33(5)46(34(6)49(60)64-42)65-43(57)28-36-19-25-40(53)26-20-36/h14-26,30-34,41-42,45-48,50,58-59,61H,13,27-29H2,1-12H3.

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

[6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 934.61 g/mol, XLogP of 7.92, 11 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-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-[1-(4-phenylphenyl)ethylidenehydrazinylidene]-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 123662983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).