(19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol

C36H36ClFN6O3S — CID 166143482

About (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol

(19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol (PubChem CID 166143482) has the molecular formula C36H36ClFN6O3S and a molecular weight of 687.24 g/mol. Its IUPAC name is (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol.

Molecular Properties

• Compound Name: (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol
• PubChem CID: 166143482
• Molecular Formula: C36H36ClFN6O3S
• Molecular Weight: 687.24 g/mol
• Exact Mass: 686.22
• IUPAC Name: (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol
• SMILES: Cc1nn2c3c1-c1c(Cl)ccc4c(c(C(O)O)n(C)c14)CCCOc1cc(cc4cc(F)ccc14)CCc1nnc(s1)CNC3CCC2
• InChI: InChI=1S/C36H36ClFN6O3S/c1-19-31-32-26(37)11-10-25-24(34(36(45)46)43(2)33(25)32)5-4-14-47-28-16-20(15-21-17-22(38)8-9-23(21)28)7-12-29-40-41-30(48-29)18-39-27-6-3-13-44(42-19)35(27)31/h8-11,15-17,27,36,39,45-46H,3-7,12-14,18H2,1-2H3
• InChIKey: FQNRQTOBNBWGHT-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 110.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.24
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol?

The IUPAC name of (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol (CID 166143482) is (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol.

What is the SMILES notation for (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol?

The canonical SMILES for (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol is Cc1nn2c3c1-c1c(Cl)ccc4c(c(C(O)O)n(C)c14)CCCOc1cc(cc4cc(F)ccc14)CCc1nnc(s1)CNC3CCC2.

What is the InChIKey of (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol?

The InChIKey is FQNRQTOBNBWGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN6O3S/c1-19-31-32-26(37)11-10-25-24(34(36(45)46)43(2)33(25)32)5-4-14-47-28-16-20(15-21-17-22(38)8-9-23(21)28)7-12-29-40-41-30(48-29)18-39-27-6-3-13-44(42-19)35(27)31/h8-11,15-17,27,36,39,45-46H,3-7,12-14,18H2,1-2H3.

What are the key properties of (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol?

(19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol has a molecular weight of 687.24 g/mol, XLogP of 6.87, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19-chloro-35-fluoro-16,24-dimethyl-30-oxa-41-thia-5,6,9,14,15,24-hexazaoctacyclo[29.7.1.14,7.110,14.018,23.022,26.032,37.017,40]hentetraconta-1(38),4,6,15,17(40),18,20,22,25,31(39),32(37),33,35-tridecaen-25-yl)methanediol is sourced from PubChem (CID 166143482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).