methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate

C55H74N4O6 — CID 101406392

About methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate

methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate (PubChem CID 101406392) has the molecular formula C55H74N4O6 and a molecular weight of 887.22 g/mol. Its IUPAC name is methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate
• PubChem CID: 101406392
• Molecular Formula: C55H74N4O6
• Molecular Weight: 887.22 g/mol
• Exact Mass: 886.56
• IUPAC Name: methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate
• SMILES: C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)(CC)C6=O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C
• InChI: InChI=1S/C55H74N4O6/c1-13-38-35(8)40-28-41-36(9)39(24-25-46(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)50(58-41)48-49(54(63)64-12)52(61)47-37(10)42(59-51(47)48)29-44-53(62)55(11,14-2)45(57-44)30-43(38)56-40/h13,26,28-33,36,39,49,56,59H,1,14-25,27H2,2-12H3/b34-26+,40-28-,41-28-,42-29-,43-30-,44-29-,45-30-,50-48-/t32-,33-,36+,39+,49-,55?/m1/s1
• InChIKey: OIYUMMVNYDNGJQ-PHLOTGBXSA-N
• XLogP: 13.17
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.22
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate (CID 101406392) is methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate is C=Cc1c(C)c2cc3nc(c4c5[nH]c(cc6nc(cc1[nH]2)C(C)(CC)C6=O)c(C)c5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C.

What is the InChIKey of methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate?

The InChIKey is OIYUMMVNYDNGJQ-PHLOTGBXSA-N. The full InChI is InChI=1S/C55H74N4O6/c1-13-38-35(8)40-28-41-36(9)39(24-25-46(60)65-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)50(58-41)48-49(54(63)64-12)52(61)47-37(10)42(59-51(47)48)29-44-53(62)55(11,14-2)45(57-44)30-43(38)56-40/h13,26,28-33,36,39,49,56,59H,1,14-25,27H2,2-12H3/b34-26+,40-28-,41-28-,42-29-,43-30-,44-29-,45-30-,50-48-/t32-,33-,36+,39+,49-,55?/m1/s1.

What are the key properties of methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate?

methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate has a molecular weight of 887.22 g/mol, XLogP of 13.17, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-16-ethenyl-12-ethyl-12,17,21,26-tetramethyl-4,11-dioxo-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13(25),14,16,18,20(23)-nonaene-3-carboxylate is sourced from PubChem (CID 101406392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).