(2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H43FN4O5 — CID 140764357

About (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 140764357) has the molecular formula C37H43FN4O5 and a molecular weight of 642.77 g/mol. Its IUPAC name is (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 140764357
• Molecular Formula: C37H43FN4O5
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.32
• IUPAC Name: (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc(F)c2c(c1)-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OC/C=C\[C@H](C)O2
• InChI: InChI=1S/C37H43FN4O5/c1-22-18-27-25-11-8-12-26(20-25)29-21-30-39-24(3)31(33(35(43)44)47-36(4,5)6)34(42(30)40-29)41-15-13-37(7,14-16-41)45-17-9-10-23(2)46-32(27)28(38)19-22/h8-12,18-21,23,33H,13-17H2,1-7H3,(H,43,44)/b10-9-/t23-,33-/m0/s1
• InChIKey: XTWLSBFDSFNGCZ-UWWDDBOESA-N
• XLogP: 7.47
• TPSA: 98.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 140764357) is (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc(F)c2c(c1)-c1cccc(c1)-c1cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(n3n1)N1CCC(C)(CC1)OC/C=C\[C@H](C)O2.

What is the InChIKey of (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is XTWLSBFDSFNGCZ-UWWDDBOESA-N. The full InChI is InChI=1S/C37H43FN4O5/c1-22-18-27-25-11-8-12-26(20-25)29-21-30-39-24(3)31(33(35(43)44)47-36(4,5)6)34(42(30)40-29)41-15-13-37(7,14-16-41)45-17-9-10-23(2)46-32(27)28(38)19-22/h8-12,18-21,23,33H,13-17H2,1-7H3,(H,43,44)/b10-9-/t23-,33-/m0/s1.

What are the key properties of (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 642.77 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(22S,23Z)-19-fluoro-4,17,22,27-tetramethyl-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),16,18,23-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 140764357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).