methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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

C40H48N4O6 — CID 155928364

About methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 155928364) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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: 155928364
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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: CCc1c2[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)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C
• InChI: InChI=1S/C40H48N4O6/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27/h13,15-18,21,25,36-37,41-45H,9-12,14H2,1-8H3/b26-18-,28-15-,29-16-,32-17-/t21-,25-,36+,37?/m0/s1
• InChIKey: CALVOXLHDACLQQ-WSQDZXKESA-N
• XLogP: 3.37
• TPSA: 149.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 155928364) is methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 CCc1c2[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)c3CC)=C\2)[C@@H](CCC(=O)OCC=C(C)C)[C@@H]1C.

What is the InChIKey of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 CALVOXLHDACLQQ-WSQDZXKESA-N. The full InChI is InChI=1S/C40H48N4O6/c1-9-23-20(5)27-15-28-21(6)25(11-12-33(46)50-14-13-19(3)4)37(43-28)35-36(40(48)49-8)39(47)34-22(7)29(44-38(34)35)16-31-24(10-2)26(18-45)32(42-31)17-30(23)41-27/h13,15-18,21,25,36-37,41-45H,9-12,14H2,1-8H3/b26-18-,28-15-,29-16-,32-17-/t21-,25-,36+,37?/m0/s1.

What are the key properties of methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 680.85 g/mol, XLogP of 3.37, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,8Z,12Z,13Z,19Z,21S,22S)-11,16-diethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-22-[3-(3-methylbut-2-enoxy)-3-oxopropyl]-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 155928364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).