methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

C40H48N4O6 — CID 42626975

About methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (PubChem CID 42626975) has the molecular formula C40H48N4O6 and a molecular weight of 680.85 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• PubChem CID: 42626975
• Molecular Formula: C40H48N4O6
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.36
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate
• SMILES: CCc1c2[nH]c(c1C)/C=C1\N/C(=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)OCCC(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/h15-19,21,25,36,41-44H,9-14H2,1-8H3/b28-15-,31-16-,32-17-,37-35-/t21-,25-,36+/m0/s1
• InChIKey: WWLQJUZROZJPIN-NDPXASFISA-N
• XLogP: 5.16
• TPSA: 146.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The IUPAC name of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate (CID 42626975) is methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate.

What is the SMILES notation for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The canonical SMILES for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is CCc1c2[nH]c(c1C)/C=C1\N/C(=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)OCCC(C)C)[C@@H]1C.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

The InChIKey is WWLQJUZROZJPIN-NDPXASFISA-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/h15-19,21,25,36,41-44H,9-14H2,1-8H3/b28-15-,31-16-,32-17-,37-35-/t21-,25-,36+/m0/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate?

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate has a molecular weight of 680.85 g/mol, XLogP of 5.16, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-11,16-diethyl-12-formyl-17,21,26-trimethyl-22-[3-(3-methylbutoxy)-3-oxopropyl]-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate is sourced from PubChem (CID 42626975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).