6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C127H139BrN10O17 — CID 157232472

About 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 157232472) has the molecular formula C127H139BrN10O17 and a molecular weight of 2157.47 g/mol. Its IUPAC name is 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 157232472
• Molecular Formula: C127H139BrN10O17
• Molecular Weight: 2157.47 g/mol
• Exact Mass: 2154.95
• IUPAC Name: 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: C#CCCCC(=O)O.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/Br)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/C#CCCCC(=O)O)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/C#CCCCC(=O)ON3C(=O)CCC3=O)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC
• InChI: InChI=1S/C45H48N4O7.C41H45N3O5.C35H38BrN3O3.C6H8O2/c1-8-28-24(4)34-22-36-29(9-2)25(5)43(47-36)31(13-11-10-12-14-41(54)56-49-38(51)16-17-39(49)52)44-26(6)30(15-18-40(53)55-7)45(48-44)33-21-37(50)42-23(3)27(19-32(33)42)20-35(28)46-34;1-8-26-22(4)32-20-34-27(9-2)23(5)39(43-34)29(13-11-10-12-14-36(46)47)40-24(6)28(15-16-37(48)49-7)41(44-40)31-19-35(45)38-21(3)25(17-30(31)38)18-33(26)42-32;1-8-21-17(4)26-15-28-22(9-2)18(5)33(38-28)32(36)34-19(6)23(10-11-30(41)42-7)35(39-34)25-14-29(40)31-16(3)20(12-24(25)31)13-27(21)37-26;1-2-3-4-5-6(7)8/h20,22,26,30,50H,8-10,12,14-19,21H2,1-7H3;18,20,24,28,45H,8-10,12,14-17,19H2,1-7H3,(H,46,47);13,15,19,23,40H,8-12,14H2,1-7H3;1H,3-5H2,(H,7,8)/b35-20-,36-22-,44-31-;33-18-,34-20-,40-29-;27-13-,28-15-,34-32+;/t26-,30-;24-,28-;19-,23-;/m000./s1
• InChIKey: VMHHRLTWJZOHNI-LMYHVHIJSA-N
• XLogP: 26.10
• TPSA: 389.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2157.47
LogP ≤ 5	26.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 157232472) is 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is C#CCCCC(=O)O.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/Br)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/C#CCCCC(=O)O)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC.CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)CC(=C3C1)C1=N/C(=C(/C#CCCCC(=O)ON3C(=O)CCC3=O)C3=N/C(=C\2)C(CC)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC.

What is the InChIKey of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is VMHHRLTWJZOHNI-LMYHVHIJSA-N. The full InChI is InChI=1S/C45H48N4O7.C41H45N3O5.C35H38BrN3O3.C6H8O2/c1-8-28-24(4)34-22-36-29(9-2)25(5)43(47-36)31(13-11-10-12-14-41(54)56-49-38(51)16-17-39(49)52)44-26(6)30(15-18-40(53)55-7)45(48-44)33-21-37(50)42-23(3)27(19-32(33)42)20-35(28)46-34;1-8-26-22(4)32-20-34-27(9-2)23(5)39(43-34)29(13-11-10-12-14-36(46)47)40-24(6)28(15-16-37(48)49-7)41(44-40)31-19-35(45)38-21(3)25(17-30(31)38)18-33(26)42-32;1-8-21-17(4)26-15-28-22(9-2)18(5)33(38-28)32(36)34-19(6)23(10-11-30(41)42-7)35(39-34)25-14-29(40)31-16(3)20(12-24(25)31)13-27(21)37-26;1-2-3-4-5-6(7)8/h20,22,26,30,50H,8-10,12,14-19,21H2,1-7H3;18,20,24,28,45H,8-10,12,14-17,19H2,1-7H3,(H,46,47);13,15,19,23,40H,8-12,14H2,1-7H3;1H,3-5H2,(H,7,8)/b35-20-,36-22-,44-31-;33-18-,34-20-,40-29-;27-13-,28-15-,34-32+;/t26-,30-;24-,28-;19-,23-;/m000./s1.

What are the key properties of 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 2157.47 g/mol, XLogP of 26.10, 25 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoic acid;(2,5-dioxopyrrolidin-1-yl) 6-[(21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-19-yl]hex-5-ynoate;hex-5-ynoic acid;methyl 3-[(21S,22S)-19-bromo-11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-23,24,25-triazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),4,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 157232472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).