(19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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

C38H39ClFN5O3S — CID 166143570

About (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 166143570) has the molecular formula C38H39ClFN5O3S and a molecular weight of 700.28 g/mol. Its IUPAC name is (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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: 166143570
• Molecular Formula: C38H39ClFN5O3S
• Molecular Weight: 700.28 g/mol
• Exact Mass: 699.24
• IUPAC Name: (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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: Cc1nc2sc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(O)O)n(C)c3c(c(Cl)ccc13)-c1c(C)nn3c1C(CCC3)NC2
• InChI: InChI=1S/C38H39ClFN5O3S/c1-20-31-13-8-22-16-23-18-24(40)9-10-25(23)30(17-22)48-15-5-6-26-27-11-12-28(39)34(35(27)44(3)36(26)38(46)47)33-21(2)43-45-14-4-7-29(37(33)45)41-19-32(42-20)49-31/h9-12,16-18,29,38,41,46-47H,4-8,13-15,19H2,1-3H3
• InChIKey: QQQQPAVEVGUJOH-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 97.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.28
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 166143570) is (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 Cc1nc2sc1CCc1cc(c3ccc(F)cc3c1)OCCCc1c(C(O)O)n(C)c3c(c(Cl)ccc13)-c1c(C)nn3c1C(CCC3)NC2.

What is the InChIKey of (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 QQQQPAVEVGUJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN5O3S/c1-20-31-13-8-22-16-23-18-24(40)9-10-25(23)30(17-22)48-15-5-6-26-27-11-12-28(39)34(35(27)44(3)36(26)38(46)47)33-21(2)43-45-14-4-7-29(37(33)45)41-19-32(42-20)49-31/h9-12,16-18,29,38,41,46-47H,4-8,13-15,19H2,1-3H3.

What are the key properties of (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 700.28 g/mol, XLogP of 7.78, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19-chloro-35-fluoro-5,16,24-trimethyl-30-oxa-41-thia-6,9,14,15,24-pentazaoctacyclo[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 166143570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).