methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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

C31H32N4O3 — CID 164890036

About methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 164890036) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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: 164890036
• Molecular Formula: C31H32N4O3
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.25
• IUPAC Name: methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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: C=Cc1c2[nH]c(c1C)/C=C1/CC/C(=C3/c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)N1
• InChI: InChI=1S/C31H32N4O3/c1-7-18-14(3)21-11-17-9-10-20(32-17)27-28(31(37)38-6)30(36)26-16(5)23(35-29(26)27)13-25-19(8-2)15(4)22(34-25)12-24(18)33-21/h7,11-13,28,32-35H,1,8-10H2,2-6H3/b17-11-,22-12-,25-13-,27-20-/t28-/m1/s1
• InChIKey: KVKCTGXKQBCWJV-RMMBIYKNSA-N
• XLogP: 3.89
• TPSA: 102.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 164890036) is methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 C=Cc1c2[nH]c(c1C)/C=C1/CC/C(=C3/c4[nH]c(c(C)c4C(=O)[C@@H]3C(=O)OC)/C=c3\[nH]/c(c(C)c3CC)=C\2)N1.

What is the InChIKey of methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 KVKCTGXKQBCWJV-RMMBIYKNSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-7-18-14(3)21-11-17-9-10-20(32-17)27-28(31(37)38-6)30(36)26-16(5)23(35-29(26)27)13-25-19(8-2)15(4)22(34-25)12-24(18)33-21/h7,11-13,28,32-35H,1,8-10H2,2-6H3/b17-11-,22-12-,25-13-,27-20-/t28-/m1/s1.

What are the key properties of methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 508.62 g/mol, XLogP of 3.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1Z,3R,9Z,13Z,19Z)-16-ethenyl-11-ethyl-12,17,26-trimethyl-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 164890036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).