methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate

C39H41ClFN5O5 — CID 164530135

About methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate

methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate (PubChem CID 164530135) has the molecular formula C39H41ClFN5O5 and a molecular weight of 714.24 g/mol. Its IUPAC name is methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate.

Molecular Properties

• Compound Name: methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate
• PubChem CID: 164530135
• Molecular Formula: C39H41ClFN5O5
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.28
• IUPAC Name: methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate
• SMILES: COCC1OCc2cc(n(C)n2)CCc2cc(c3ccc(F)cc3c2)OCCCn2c(C(=O)OC)c(C)c3c(c(Cl)ccc32)-c2c1nn(C)c2C
• InChI: InChI=1S/C39H41ClFN5O5/c1-22-34-31-13-12-30(40)36(34)35-23(2)44(3)43-37(35)33(21-48-5)51-20-27-19-28(45(4)42-27)10-8-24-16-25-18-26(41)9-11-29(25)32(17-24)50-15-7-14-46(31)38(22)39(47)49-6/h9,11-13,16-19,33H,7-8,10,14-15,20-21H2,1-6H3
• InChIKey: DOBYDZAOPGTJHS-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 94.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
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 methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate?

The IUPAC name of methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate (CID 164530135) is methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate.

What is the SMILES notation for methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate?

The canonical SMILES for methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate is COCC1OCc2cc(n(C)n2)CCc2cc(c3ccc(F)cc3c2)OCCCn2c(C(=O)OC)c(C)c3c(c(Cl)ccc32)-c2c1nn(C)c2C.

What is the InChIKey of methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate?

The InChIKey is DOBYDZAOPGTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClFN5O5/c1-22-34-31-13-12-30(40)36(34)35-23(2)44(3)43-37(35)33(21-48-5)51-20-27-19-28(45(4)42-27)10-8-24-16-25-18-26(41)9-11-29(25)32(17-24)50-15-7-14-46(31)38(22)39(47)49-6/h9,11-13,16-19,33H,7-8,10,14-15,20-21H2,1-6H3.

What are the key properties of methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate?

methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate has a molecular weight of 714.24 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 17-chloro-33-fluoro-10-(methoxymethyl)-5,13,14,22-tetramethyl-9,28-dioxa-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(35),31,33-tridecaene-23-carboxylate is sourced from PubChem (CID 164530135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).