methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

C55H80N4O6 — CID 42627336

About methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate

methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (PubChem CID 42627336) has the molecular formula C55H80N4O6 and a molecular weight of 893.27 g/mol. Its IUPAC name is methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• PubChem CID: 42627336
• Molecular Formula: C55H80N4O6
• Molecular Weight: 893.27 g/mol
• Exact Mass: 892.61
• IUPAC Name: methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate
• SMILES: CCC1=C2/C=c3\[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)C=4[C@H]3N/C(=C\c4[nH]c(c(C(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/C55H80N4O6/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/h27-35,40,51-52,56-59H,13-26H2,1-12H3/b41-29-,42-27-,44-28-/t31-,32-,33?,34-,35+,40+,51-,52+/m1/s1
• InChIKey: PKIZSOIPCJRDEF-GXFSYDNFSA-N
• XLogP: 10.39
• TPSA: 142.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.27
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	4
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 (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The IUPAC name of methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate (CID 42627336) is methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate.

What is the SMILES notation for methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The canonical SMILES for methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is CCC1=C2/C=c3\[nH]c4c(c3C)C(=O)[C@H](C(=O)OC)C=4[C@H]3N/C(=C\c4[nH]c(c(C(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 (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

The InChIKey is PKIZSOIPCJRDEF-GXFSYDNFSA-N. The full InChI is InChI=1S/C55H80N4O6/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/h27-35,40,51-52,56-59H,13-26H2,1-12H3/b41-29-,42-27-,44-28-/t31-,32-,33?,34-,35+,40+,51-,52+/m1/s1.

What are the key properties of methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate?

methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate has a molecular weight of 893.27 g/mol, XLogP of 10.39, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,3R,8Z,12R,13Z,19Z,21S,22S)-16-acetyl-11-ethyl-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-2(6),5(26),8,10,13,15,17,19-octaene-3-carboxylate is sourced from PubChem (CID 42627336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).