methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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

C33H36N4O4 — CID 169409251

About methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 169409251) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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: 169409251
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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: C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3C)=C\2)[C@@H](CC)[C@@H]1C
• InChI: InChI=1S/C33H36N4O4/c1-8-18-14(3)21-10-23-15(4)19(9-2)30(36-23)28-29(33(40)41-7)32(39)27-17(6)24(37-31(27)28)11-22-16(5)20(13-38)26(35-22)12-25(18)34-21/h8,10-13,15,19,29-30,34-38H,1,9H2,2-7H3/b20-13-,23-10-,24-11-,26-12-/t15-,19-,29+,30?/m0/s1
• InChIKey: ZRFNCQACPWJHDK-HXLADUDESA-N
• XLogP: 2.32
• TPSA: 123.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 169409251) is methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 C=Cc1c2[nH]c(c1C)/C=C1\NC(C3=c4[nH]/c(c(C)c4C(=O)[C@@H]3C(=O)OC)=C\c3[nH]c(/c(=C\O)c3C)=C\2)[C@@H](CC)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 ZRFNCQACPWJHDK-HXLADUDESA-N. The full InChI is InChI=1S/C33H36N4O4/c1-8-18-14(3)21-10-23-15(4)19(9-2)30(36-23)28-29(33(40)41-7)32(39)27-17(6)24(37-31(27)28)11-22-16(5)20(13-38)26(35-22)12-25(18)34-21/h8,10-13,15,19,29-30,34-38H,1,9H2,2-7H3/b20-13-,23-10-,24-11-,26-12-/t15-,19-,29+,30?/m0/s1.

What are the key properties of methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 552.68 g/mol, XLogP of 2.32, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,12Z,13Z,19E,21S,22S)-16-ethenyl-22-ethyl-12-(hydroxymethylidene)-11,17,21,26-tetramethyl-4-oxo-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 169409251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).