17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

C37H37ClFN5O3S2 — CID 158015588

About 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid

17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (PubChem CID 158015588) has the molecular formula C37H37ClFN5O3S2 and a molecular weight of 718.32 g/mol. Its IUPAC name is 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• PubChem CID: 158015588
• Molecular Formula: C37H37ClFN5O3S2
• Molecular Weight: 718.32 g/mol
• Exact Mass: 717.20
• IUPAC Name: 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C(C)C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C37H37ClFN5O3S2/c1-20(2)44-26-15-25(40-44)17-48-19-30-34(22(4)42(5)41-30)35-29(38)9-10-31-33(35)21(3)36(37(45)46)43(31)11-6-12-47-32-16-27(49-18-26)14-23-13-24(39)7-8-28(23)32/h7-10,13-16,20H,6,11-12,17-19H2,1-5H3,(H,45,46)
• InChIKey: FFKOSRSBPJLCJH-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.32
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid (CID 158015588) is 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C(C)C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

The InChIKey is FFKOSRSBPJLCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37ClFN5O3S2/c1-20(2)44-26-15-25(40-44)17-48-19-30-34(22(4)42(5)41-30)35-29(38)9-10-31-33(35)21(3)36(37(45)46)43(31)11-6-12-47-32-16-27(49-18-26)14-23-13-24(39)7-8-28(23)32/h7-10,13-16,20H,6,11-12,17-19H2,1-5H3,(H,45,46).

What are the key properties of 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid?

17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid has a molecular weight of 718.32 g/mol, XLogP of 9.59, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-33-fluoro-13,14,22-trimethyl-5-propan-2-yl-28-oxa-2,9-dithia-5,6,12,13,24-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(37),4(38),6,11,14,16,18,20,22,29,31,33,35-tridecaene-23-carboxylic acid is sourced from PubChem (CID 158015588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).