methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

C42H44N4O5 — CID 136717525

About methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (PubChem CID 136717525) has the molecular formula C42H44N4O5 and a molecular weight of 684.84 g/mol. Its IUPAC name is methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• PubChem CID: 136717525
• Molecular Formula: C42H44N4O5
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.33
• IUPAC Name: methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• SMILES: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)[C@H](C(=O)OC)/C(=C4/N/C(=C(/c5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C42H44N4O5/c1-9-25-20(3)28-18-31-26(10-2)21(4)37(45-31)34(24-14-12-11-13-15-24)38-22(5)27(16-17-32(47)50-7)39(46-38)35-36(42(49)51-8)41(48)33-23(6)29(44-40(33)35)19-30(25)43-28/h11-15,18-19,22,27,36,46,48H,9-10,16-17H2,1-8H3/b30-19-,31-18-,38-34-,39-35-/t22-,27-,36+/m0/s1
• InChIKey: JTZAMXAILYBZBL-QXHVERQUSA-N
• XLogP: 7.95
• TPSA: 121.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (CID 136717525) is methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)[C@H](C(=O)OC)/C(=C4/N/C(=C(/c5ccccc5)C5=N/C(=C\2)C(CC)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The InChIKey is JTZAMXAILYBZBL-QXHVERQUSA-N. The full InChI is InChI=1S/C42H44N4O5/c1-9-25-20(3)28-18-31-26(10-2)21(4)37(45-31)34(24-14-12-11-13-15-24)38-22(5)27(16-17-32(47)50-7)39(46-38)35-36(42(49)51-8)41(48)33-23(6)29(44-40(33)35)19-30(25)43-28/h11-15,18-19,22,27,36,46,48H,9-10,16-17H2,1-8H3/b30-19-,31-18-,38-34-,39-35-/t22-,27-,36+/m0/s1.

What are the key properties of methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate has a molecular weight of 684.84 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-11,16-diethyl-4-hydroxy-22-(3-methoxy-3-oxopropyl)-12,17,21,26-tetramethyl-19-phenyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is sourced from PubChem (CID 136717525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).