17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid

C43H51ClN6O5 — CID 162435932

About 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid

17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid (PubChem CID 162435932) has the molecular formula C43H51ClN6O5 and a molecular weight of 767.37 g/mol. Its IUPAC name is 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid
• PubChem CID: 162435932
• Molecular Formula: C43H51ClN6O5
• Molecular Weight: 767.37 g/mol
• Exact Mass: 766.36
• IUPAC Name: 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid
• SMILES: Cc1c2c(nn1C)C(CCN1CCOCC1)OCC1C=C(CCc3cc(c4ccccc4c3)OCCCc3c(C(=O)O)n(C)c4c-2c(Cl)ccc34)N(C)N1C
• InChI: InChI=1S/C43H51ClN6O5/c1-27-38-39-35(44)15-14-34-33(42(43(51)52)46(2)41(34)39)11-8-20-54-37-24-28(23-29-9-6-7-10-32(29)37)12-13-30-25-31(49(5)48(30)4)26-55-36(40(38)45-47(27)3)16-17-50-18-21-53-22-19-50/h6-7,9-10,14-15,23-25,31,36H,8,11-13,16-22,26H2,1-5H3,(H,51,52)
• InChIKey: NQYQSZIYXHZYAL-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 97.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.37
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid?

The IUPAC name of 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid (CID 162435932) is 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid.

What is the SMILES notation for 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid?

The canonical SMILES for 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid is Cc1c2c(nn1C)C(CCN1CCOCC1)OCC1C=C(CCc3cc(c4ccccc4c3)OCCCc3c(C(=O)O)n(C)c4c-2c(Cl)ccc34)N(C)N1C.

What is the InChIKey of 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid?

The InChIKey is NQYQSZIYXHZYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClN6O5/c1-27-38-39-35(44)15-14-34-33(42(43(51)52)46(2)41(34)39)11-8-20-54-37-24-28(23-29-9-6-7-10-32(29)37)12-13-30-25-31(49(5)48(30)4)26-55-36(40(38)45-47(27)3)16-17-50-18-21-53-22-19-50/h6-7,9-10,14-15,23-25,31,36H,8,11-13,16-22,26H2,1-5H3,(H,51,52).

What are the key properties of 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid?

17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid has a molecular weight of 767.37 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-5,6,13,14,22-pentamethyl-10-(2-morpholin-4-ylethyl)-9,28-dioxa-5,6,12,13,22-pentazaheptacyclo[27.7.1.14,7.011,15.016,21.020,24.030,35]octatriaconta-1(36),4(38),11,14,16,18,20,23,29(37),30,32,34-dodecaene-23-carboxylic acid is sourced from PubChem (CID 162435932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).