21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

C39H40ClFN6O5S — CID 166008297

About 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid

21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (PubChem CID 166008297) has the molecular formula C39H40ClFN6O5S and a molecular weight of 759.30 g/mol. Its IUPAC name is 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

Molecular Properties

• Compound Name: 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• PubChem CID: 166008297
• Molecular Formula: C39H40ClFN6O5S
• Molecular Weight: 759.30 g/mol
• Exact Mass: 758.25
• IUPAC Name: 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid
• SMILES: COCCN1Cc2cc(n(C)n2)CSc2cc(c3ccc(F)cc3c2)OCCCn2c(C(=O)O)c(C)c3c(c(Cl)ccc32)-c2c(nn3c2COCC3)C1
• InChI: InChI=1S/C39H40ClFN6O5S/c1-23-35-32-8-7-30(40)36(35)37-31(43-47-11-14-51-21-33(37)47)20-45(10-13-50-3)19-26-17-27(44(2)42-26)22-53-28-16-24-15-25(41)5-6-29(24)34(18-28)52-12-4-9-46(32)38(23)39(48)49/h5-8,15-18H,4,9-14,19-22H2,1-3H3,(H,48,49)
• InChIKey: HJLDIRUMFICUBV-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 108.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.30
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The IUPAC name of 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid (CID 166008297) is 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid.

What is the SMILES notation for 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The canonical SMILES for 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is COCCN1Cc2cc(n(C)n2)CSc2cc(c3ccc(F)cc3c2)OCCCn2c(C(=O)O)c(C)c3c(c(Cl)ccc32)-c2c(nn3c2COCC3)C1.

What is the InChIKey of 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

The InChIKey is HJLDIRUMFICUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN6O5S/c1-23-35-32-8-7-30(40)36(35)37-31(43-47-11-14-51-21-33(37)47)20-45(10-13-50-3)19-26-17-27(44(2)42-26)22-53-28-16-24-15-25(41)5-6-29(24)34(18-28)52-12-4-9-46(32)38(23)39(48)49/h5-8,15-18H,4,9-14,19-22H2,1-3H3,(H,48,49).

What are the key properties of 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid?

21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid has a molecular weight of 759.30 g/mol, XLogP of 7.44, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 21-chloro-37-fluoro-9-(2-methoxyethyl)-5,26-dimethyl-16,32-dioxa-2-thia-5,6,9,12,13,28-hexazaoctacyclo[31.7.1.14,7.011,19.013,18.020,25.024,28.034,39]dotetraconta-1(41),4(42),6,11,18,20,22,24,26,33,35,37,39-tridecaene-27-carboxylic acid is sourced from PubChem (CID 166008297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).