methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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

C52H70N4O6 — CID 139582035

About methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 139582035) has the molecular formula C52H70N4O6 and a molecular weight of 847.15 g/mol. Its IUPAC name is methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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: 139582035
• Molecular Formula: C52H70N4O6
• Molecular Weight: 847.15 g/mol
• Exact Mass: 846.53
• IUPAC Name: methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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=C1NC(C3=c4[nH]c(c(C)c4C(=O)C3C(=O)OC)=Cc3[nH]c(c(=CO)c3CC)=C2)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC)C1C
• InChI: InChI=1S/C52H70N4O6/c1-11-16-29(4)17-14-18-30(5)19-15-20-31(6)23-24-62-45(58)22-21-37-33(8)40-25-39-32(7)35(12-2)42(53-39)27-44-38(28-57)36(13-3)43(54-44)26-41-34(9)46-50(56-41)47(49(37)55-40)48(51(46)59)52(60)61-10/h12,23,25-30,33,37,48-49,53-57H,2,11,13-22,24H2,1,3-10H3
• InChIKey: DWSGEAVJRFITNM-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 149.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.15
LogP ≤ 5	7.84
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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 139582035) is methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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=C1NC(C3=c4[nH]c(c(C)c4C(=O)C3C(=O)OC)=Cc3[nH]c(c(=CO)c3CC)=C2)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCC)C1C.

What is the InChIKey of methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 DWSGEAVJRFITNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70N4O6/c1-11-16-29(4)17-14-18-30(5)19-15-20-31(6)23-24-62-45(58)22-21-37-33(8)40-25-39-32(7)35(12-2)42(53-39)27-44-38(28-57)36(13-3)43(54-44)26-41-34(9)46-50(56-41)47(49(37)55-40)48(51(46)59)52(60)61-10/h12,23,25-30,33,37,48-49,53-57H,2,11,13-22,24H2,1,3-10H3.

What are the key properties of methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 847.15 g/mol, XLogP of 7.84, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-22-[3-oxo-3-(3,7,11-trimethyltetradec-2-enoxy)propyl]-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 139582035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).