9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

C38H39ClN6O4 — CID 167208816

About 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid

9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (PubChem CID 167208816) has the molecular formula C38H39ClN6O4 and a molecular weight of 679.22 g/mol. Its IUPAC name is 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• PubChem CID: 167208816
• Molecular Formula: C38H39ClN6O4
• Molecular Weight: 679.22 g/mol
• Exact Mass: 678.27
• IUPAC Name: 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid
• SMILES: CC(=O)N1Cc2cc(n(C)n2)CCc2cc(c3ccccc3c2)OCCCc2c(C(=O)O)n(C)c3c(c(Cl)ccc23)-c2c(nn(C)c2C)C1
• InChI: InChI=1S/C38H39ClN6O4/c1-22-34-32(41-43(22)4)21-45(23(2)46)20-26-19-27(44(5)40-26)13-12-24-17-25-9-6-7-10-28(25)33(18-24)49-16-8-11-29-30-14-15-31(39)35(34)36(30)42(3)37(29)38(47)48/h6-7,9-10,14-15,17-19H,8,11-13,16,20-21H2,1-5H3,(H,47,48)
• InChIKey: UVKUUQPYLWDUAH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 107.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.22
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The IUPAC name of 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid (CID 167208816) is 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid.

What is the SMILES notation for 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The canonical SMILES for 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is CC(=O)N1Cc2cc(n(C)n2)CCc2cc(c3ccccc3c2)OCCCc2c(C(=O)O)n(C)c3c(c(Cl)ccc23)-c2c(nn(C)c2C)C1.

What is the InChIKey of 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

The InChIKey is UVKUUQPYLWDUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN6O4/c1-22-34-32(41-43(22)4)21-45(23(2)46)20-26-19-27(44(5)40-26)13-12-24-17-25-9-6-7-10-28(25)33(18-24)49-16-8-11-29-30-14-15-31(39)35(34)36(30)42(3)37(29)38(47)48/h6-7,9-10,14-15,17-19H,8,11-13,16,20-21H2,1-5H3,(H,47,48).

What are the key properties of 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid?

9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid has a molecular weight of 679.22 g/mol, XLogP of 6.78, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-acetyl-17-chloro-5,13,14,22-tetramethyl-28-oxa-5,6,9,12,13,22-hexazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30,32,34-tridecaene-23-carboxylic acid is sourced from PubChem (CID 167208816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).