methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate

C42H47ClFN5O6 — CID 167115371

About methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate

methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate (PubChem CID 167115371) has the molecular formula C42H47ClFN5O6 and a molecular weight of 772.32 g/mol. Its IUPAC name is methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
• PubChem CID: 167115371
• Molecular Formula: C42H47ClFN5O6
• Molecular Weight: 772.32 g/mol
• Exact Mass: 771.32
• IUPAC Name: methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate
• SMILES: COCCOCCn1nc(C)c2c1C(C)OCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)OC)c(C)c3c-2c(Cl)ccc31
• InChI: InChI=1S/C42H47ClFN5O6/c1-25-37-35-13-12-34(43)39(37)38-26(2)45-49(15-17-53-19-18-51-5)41(38)27(3)55-24-31-23-32(47(4)46-31)10-8-28-20-29-22-30(44)9-11-33(29)36(21-28)54-16-7-14-48(35)40(25)42(50)52-6/h9,11-13,20-23,27H,7-8,10,14-19,24H2,1-6H3
• InChIKey: ZSWVFMKSPLAUAI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 103.79 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.32
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate (CID 167115371) is methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate is COCCOCCn1nc(C)c2c1C(C)OCc1cc(n(C)n1)CCc1cc(c3ccc(F)cc3c1)OCCCn1c(C(=O)OC)c(C)c3c-2c(Cl)ccc31.

What is the InChIKey of methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

The InChIKey is ZSWVFMKSPLAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClFN5O6/c1-25-37-35-13-12-34(43)39(37)38-26(2)45-49(15-17-53-19-18-51-5)41(38)27(3)55-24-31-23-32(47(4)46-31)10-8-28-20-29-22-30(44)9-11-33(29)36(21-28)54-16-7-14-48(35)40(25)42(50)52-6/h9,11-13,20-23,27H,7-8,10,14-19,24H2,1-6H3.

What are the key properties of methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate?

methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate has a molecular weight of 772.32 g/mol, XLogP of 8.10, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-33-fluoro-12-[2-(2-methoxyethoxy)ethyl]-5,10,14,22-tetramethyl-9,28-dioxa-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylate is sourced from PubChem (CID 167115371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).