methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate

C55H82N4O6 — CID 42626786

About methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate

methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate (PubChem CID 42626786) has the molecular formula C55H82N4O6 and a molecular weight of 895.28 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 42626786
• Molecular Formula: C55H82N4O6
• Molecular Weight: 895.28 g/mol
• Exact Mass: 894.62
• IUPAC Name: methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate
• SMILES: CC[C@H]1/C2=C/c3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/N/C(=C\c4[nH]c(c([C@H](C)O)c4C)/C=C(\N2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
• InChI: InChI=1S/C55H82N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-35,38-40,51,56-60H,13-26H2,1-12H3/b41-29-,42-27-,45-28-,52-50-/t31-,32-,33?,34-,35+,38+,39-,40+,51-/m1/s1
• InChIKey: KKHBXKYZELUYGL-PDNGJEBNSA-N
• XLogP: 12.36
• TPSA: 145.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.28
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate (CID 42626786) is methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate is CC[C@H]1/C2=C/c3[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)/C4=C3/N/C(=C\c4[nH]c(c([C@H](C)O)c4C)/C=C(\N2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OCCC(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.

What is the InChIKey of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

The InChIKey is KKHBXKYZELUYGL-PDNGJEBNSA-N. The full InChI is InChI=1S/C55H82N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h27-35,38-40,51,56-60H,13-26H2,1-12H3/b41-29-,42-27-,45-28-,52-50-/t31-,32-,33?,34-,35+,38+,39-,40+,51-/m1/s1.

What are the key properties of methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate?

methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate has a molecular weight of 895.28 g/mol, XLogP of 12.36, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,11R,12R,13Z,19Z,21S,22S)-11-ethyl-16-[(1S)-1-hydroxyethyl]-12,17,21,26-tetramethyl-4-oxo-22-[3-oxo-3-[(7R,11R)-3,7,11,15-tetramethylhexadecoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 42626786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).