[6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate

C41H68ClN3O10 — CID 123541390

About [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate

[6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate (PubChem CID 123541390) has the molecular formula C41H68ClN3O10 and a molecular weight of 798.46 g/mol. Its IUPAC name is [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate.

Molecular Properties

• Compound Name: [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate
• PubChem CID: 123541390
• Molecular Formula: C41H68ClN3O10
• Molecular Weight: 798.46 g/mol
• Exact Mass: 797.46
• IUPAC Name: [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate
• SMILES: CCC1OC(=O)C(C)C(OC(=O)Cc2ccc(Cl)cc2)C(C)C(OC(C)OC(C)CC(O)N(C)C)C(C)(OC)CC(C)C(=NN=C(C)C)C(C)C(O)C1(C)O
• InChI: InChI=1S/C41H68ClN3O10/c1-15-32-41(11,50)37(48)26(6)35(44-43-23(2)3)24(4)22-40(10,51-14)38(53-29(9)52-25(5)20-33(46)45(12)13)27(7)36(28(8)39(49)54-32)55-34(47)21-30-16-18-31(42)19-17-30/h16-19,24-29,32-33,36-38,46,48,50H,15,20-22H2,1-14H3
• InChIKey: FAIVAPAQZAXSBZ-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 168.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.46
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate?

The IUPAC name of [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate (CID 123541390) is [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate.

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

The canonical SMILES for [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate is CCC1OC(=O)C(C)C(OC(=O)Cc2ccc(Cl)cc2)C(C)C(OC(C)OC(C)CC(O)N(C)C)C(C)(OC)CC(C)C(=NN=C(C)C)C(C)C(O)C1(C)O.

What is the InChIKey of [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate?

The InChIKey is FAIVAPAQZAXSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68ClN3O10/c1-15-32-41(11,50)37(48)26(6)35(44-43-23(2)3)24(4)22-40(10,51-14)38(53-29(9)52-25(5)20-33(46)45(12)13)27(7)36(28(8)39(49)54-32)55-34(47)21-30-16-18-31(42)19-17-30/h16-19,24-29,32-33,36-38,46,48,50H,15,20-22H2,1-14H3.

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

[6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate has a molecular weight of 798.46 g/mol, XLogP of 5.82, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[1-[4-(dimethylamino)-4-hydroxybutan-2-yl]oxyethoxy]-14-ethyl-12,13-dihydroxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2-oxo-10-(propan-2-ylidenehydrazinylidene)-oxacyclotetradec-4-yl] 2-(4-chlorophenyl)acetate is sourced from PubChem (CID 123541390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).