17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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

C39H41ClFN7O4S — CID 147494625

About 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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 147494625) has the molecular formula C39H41ClFN7O4S and a molecular weight of 758.32 g/mol. Its IUPAC name is 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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: 147494625
• Molecular Formula: C39H41ClFN7O4S
• Molecular Weight: 758.32 g/mol
• Exact Mass: 757.26
• IUPAC Name: 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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)CN(CC(=O)N(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2
• InChI: InChI=1S/C39H41ClFN7O4S/c1-22-35-32-11-10-30(40)37(35)36-23(2)45(5)43-31(36)19-47(20-34(49)44(3)4)18-26-16-27(46(6)42-26)21-53-28-15-24-14-25(41)8-9-29(24)33(17-28)52-13-7-12-48(32)38(22)39(50)51/h8-11,14-17H,7,12-13,18-21H2,1-6H3,(H,50,51)
• InChIKey: FGEWKRDXWVLVIB-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.32
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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 147494625) is 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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)CN(CC(=O)N(C)C)Cc1cc(n(C)n1)CSc1cc(c3ccc(F)cc3c1)OCCC2.

What is the InChIKey of 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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 FGEWKRDXWVLVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN7O4S/c1-22-35-32-11-10-30(40)37(35)36-23(2)45(5)43-31(36)19-47(20-34(49)44(3)4)18-26-16-27(46(6)42-26)21-53-28-15-24-14-25(41)8-9-29(24)33(17-28)52-13-7-12-48(32)38(22)39(50)51/h8-11,14-17H,7,12-13,18-21H2,1-6H3,(H,50,51).

What are the key properties of 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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 758.32 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-9-[2-(dimethylamino)-2-oxoethyl]-33-fluoro-5,13,14,22-tetramethyl-28-oxa-2-thia-5,6,9,12,13,24-hexazaheptacyclo[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 147494625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).