17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

C35H34ClN5O3S2 — CID 147252426

About 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid

17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 147252426) has the molecular formula C35H34ClN5O3S2 and a molecular weight of 672.28 g/mol. Its IUPAC name is 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 147252426
• Molecular Formula: C35H34ClN5O3S2
• Molecular Weight: 672.28 g/mol
• Exact Mass: 671.18
• IUPAC Name: 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C35H34ClN5O3S2/c1-20-31-29-11-10-27(36)33(31)32-21(2)39(3)38-28(32)19-45-17-23-15-24(40(4)37-23)18-46-25-14-22-8-5-6-9-26(22)30(16-25)44-13-7-12-41(29)34(20)35(42)43/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,42,43)
• InChIKey: CMYNVLPHUUEESY-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.28
LogP ≤ 5	8.41
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-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 147252426) is 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is CMYNVLPHUUEESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN5O3S2/c1-20-31-29-11-10-27(36)33(31)32-21(2)39(3)38-28(32)19-45-17-23-15-24(40(4)37-23)18-46-25-14-22-8-5-6-9-26(22)30(16-25)44-13-7-12-41(29)34(20)35(42)43/h5-6,8-11,14-16H,7,12-13,17-19H2,1-4H3,(H,42,43).

What are the key properties of 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid?

17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 672.28 g/mol, XLogP of 8.41, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,13,14,22-tetramethyl-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(36),4(38),6,11,14,16,18,20,22,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 147252426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).