ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C38H47FN4O5 — CID 123926205

About ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 123926205) has the molecular formula C38H47FN4O5 and a molecular weight of 658.82 g/mol. Its IUPAC name is ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 123926205
• Molecular Formula: C38H47FN4O5
• Molecular Weight: 658.82 g/mol
• Exact Mass: 658.35
• IUPAC Name: ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC(C)Oc1cc(F)ccc1-c1cccc-3c1
• InChI: InChI=1S/C38H47FN4O5/c1-8-45-36(44)34(48-37(4,5)6)33-25(3)40-32-23-30-27-13-9-12-26(21-27)29-15-14-28(39)22-31(29)47-24(2)11-10-20-46-38(7)16-18-42(19-17-38)35(33)43(32)41-30/h9,12-15,21-24,34H,8,10-11,16-20H2,1-7H3
• InChIKey: RJIAAXJAEMGAFC-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.82
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 123926205) is ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)nc2cc3nn2c1N1CCC(C)(CC1)OCCCC(C)Oc1cc(F)ccc1-c1cccc-3c1.

What is the InChIKey of ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is RJIAAXJAEMGAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN4O5/c1-8-45-36(44)34(48-37(4,5)6)33-25(3)40-32-23-30-27-13-9-12-26(21-27)29-15-14-28(39)22-31(29)47-24(2)11-10-20-46-38(7)16-18-42(19-17-38)35(33)43(32)41-30/h9,12-15,21-24,34H,8,10-11,16-20H2,1-7H3.

What are the key properties of ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?

ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 658.82 g/mol, XLogP of 7.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(18-fluoro-4,22,27-trimethyl-21,26-dioxa-1,5,7,8-tetrazahexacyclo[25.2.2.16,9.110,14.02,7.015,20]tritriaconta-2,4,6(33),8,10,12,14(32),15(20),16,18-decaen-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 123926205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).