17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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

C36H36ClN5O3S — CID 149188636

About 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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-9-thia-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 149188636) has the molecular formula C36H36ClN5O3S and a molecular weight of 654.24 g/mol. Its IUPAC name is 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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-9-thia-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: 149188636
• Molecular Formula: C36H36ClN5O3S
• Molecular Weight: 654.24 g/mol
• Exact Mass: 653.22
• IUPAC Name: 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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)CCc1cc(c3ccccc3c1)OCCC2
• InChI: InChI=1S/C36H36ClN5O3S/c1-21-32-30-13-12-28(37)34(32)33-22(2)40(3)39-29(33)20-46-19-25-18-26(41(4)38-25)11-10-23-16-24-8-5-6-9-27(24)31(17-23)45-15-7-14-42(30)35(21)36(43)44/h5-6,8-9,12-13,16-18H,7,10-11,14-15,19-20H2,1-4H3,(H,43,44)
• InChIKey: XCJKNMVWNLMDHQ-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.24
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-9-thia-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-9-thia-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 149188636) is 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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-9-thia-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-9-thia-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)CCc1cc(c3ccccc3c1)OCCC2.

What is the InChIKey of 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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 XCJKNMVWNLMDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O3S/c1-21-32-30-13-12-28(37)34(32)33-22(2)40(3)39-29(33)20-46-19-25-18-26(41(4)38-25)11-10-23-16-24-8-5-6-9-27(24)31(17-23)45-15-7-14-42(30)35(21)36(43)44/h5-6,8-9,12-13,16-18H,7,10-11,14-15,19-20H2,1-4H3,(H,43,44).

What are the key properties of 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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-9-thia-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 654.24 g/mol, XLogP of 7.90, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,13,14,22-tetramethyl-28-oxa-9-thia-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 149188636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).