methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate

C55H74N4O6 — CID 166449500

About methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate (PubChem CID 166449500) has the molecular formula C55H74N4O6 and a molecular weight of 887.22 g/mol. Its IUPAC name is methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate
• PubChem CID: 166449500
• Molecular Formula: C55H74N4O6
• Molecular Weight: 887.22 g/mol
• Exact Mass: 886.56
• IUPAC Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate
• SMILES: C=Cc1c(=CO)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)=C(C)C5=C(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/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4/h13,25,27-33,36,40,51,56-57,60,62H,2,12,14-24,26H2,1,3-11H3/b34-25+,41-30?,42-27-,45-29-,47-28-,52-50-/t32-,33-,36+,40+,51-/m1/s1
• InChIKey: IFYGMOAKVVDSDV-VYCJOPEMSA-N
• XLogP: 12.13
• TPSA: 150.42 Ų
• H-Bond Donors: 4
• 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	12.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate (CID 166449500) is methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate is C=Cc1c(=CO)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)=C(C)C5=C(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-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate?

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

What are the key properties of methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate?

methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate has a molecular weight of 887.22 g/mol, XLogP of 12.13, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-17-(hydroxymethylidene)-12,21,26-trimethyl-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-1,4,6,8(26),9,11,13,15,18,20(23)-decaene-3-carboxylate is sourced from PubChem (CID 166449500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).