methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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

C41H45ClFN5O5 — CID 164530161

About methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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-(3-methoxypropyl)-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 164530161) has the molecular formula C41H45ClFN5O5 and a molecular weight of 742.29 g/mol. Its IUPAC name is methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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-(3-methoxypropyl)-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: 164530161
• Molecular Formula: C41H45ClFN5O5
• Molecular Weight: 742.29 g/mol
• Exact Mass: 741.31
• IUPAC Name: methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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: COCCCC1OCc2cc(n(C)n2)CCc2cc(c3ccc(F)cc3c2)OCCCn2c(C(=O)OC)c(C)c3c(c(Cl)ccc32)-c2c1nn(C)c2C
• InChI: InChI=1S/C41H45ClFN5O5/c1-24-36-33-15-14-32(42)38(36)37-25(2)46(3)45-39(37)34(9-7-17-50-5)53-23-29-22-30(47(4)44-29)12-10-26-19-27-21-28(43)11-13-31(27)35(20-26)52-18-8-16-48(33)40(24)41(49)51-6/h11,13-15,19-22,34H,7-10,12,16-18,23H2,1-6H3
• InChIKey: UJRPBPBPLHNWHZ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 94.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.29
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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-(3-methoxypropyl)-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 164530161) is methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-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 COCCCC1OCc2cc(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-(3-methoxypropyl)-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 UJRPBPBPLHNWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45ClFN5O5/c1-24-36-33-15-14-32(42)38(36)37-25(2)46(3)45-39(37)34(9-7-17-50-5)53-23-29-22-30(47(4)44-29)12-10-26-19-27-21-28(43)11-13-31(27)35(20-26)52-18-8-16-48(33)40(24)41(49)51-6/h11,13-15,19-22,34H,7-10,12,16-18,23H2,1-6H3.

What are the key properties of methyl 17-chloro-33-fluoro-10-(3-methoxypropyl)-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-(3-methoxypropyl)-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 742.29 g/mol, XLogP of 8.38, 5 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-(3-methoxypropyl)-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 164530161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).