[3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

C72H100N4O7 — CID 136746176

About [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate

[3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (PubChem CID 136746176) has the molecular formula C72H100N4O7 and a molecular weight of 1133.61 g/mol. Its IUPAC name is [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

Molecular Properties

• Compound Name: [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• PubChem CID: 136746176
• Molecular Formula: C72H100N4O7
• Molecular Weight: 1133.61 g/mol
• Exact Mass: 1132.76
• IUPAC Name: [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate
• SMILES: C=CCCCCCCCCCOc1cc(COC(=O)CC[C@@H]2/C3=C4\CC(O)=C5C4=NC(=C5C)/C=C4\N=C(/C=C5\N=C(/C=C(\N3)[C@H]2C)C(C)=C5CO)C(C)=C4CC)cc(OCCCCCCCCCC=C)c1OCCCCCCCCCC=C
• InChI: InChI=1S/C72H100N4O7/c1-9-13-16-19-22-25-28-31-34-39-80-66-42-54(43-67(81-40-35-32-29-26-23-20-17-14-10-2)72(66)82-41-36-33-30-27-24-21-18-15-11-3)49-83-68(79)38-37-56-51(6)61-45-59-52(7)58(48-77)64(74-59)46-60-50(5)55(12-4)63(73-60)47-62-53(8)69-65(78)44-57(70(56)75-61)71(69)76-62/h9-11,42-43,45-47,51,56,75,77-78H,1-3,12-41,44,48-49H2,4-8H3/b61-45-,63-47-,64-46-,70-57-/t51-,56-/m0/s1
• InChIKey: ZZQBWGIOEYJNLN-OPJYMMCJSA-N
• XLogP: 18.23
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.61
LogP ≤ 5	18.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The IUPAC name of [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate (CID 136746176) is [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate.

What is the SMILES notation for [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The canonical SMILES for [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is C=CCCCCCCCCCOc1cc(COC(=O)CC[C@@H]2/C3=C4\CC(O)=C5C4=NC(=C5C)/C=C4\N=C(/C=C5\N=C(/C=C(\N3)[C@H]2C)C(C)=C5CO)C(C)=C4CC)cc(OCCCCCCCCCC=C)c1OCCCCCCCCCC=C.

What is the InChIKey of [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

The InChIKey is ZZQBWGIOEYJNLN-OPJYMMCJSA-N. The full InChI is InChI=1S/C72H100N4O7/c1-9-13-16-19-22-25-28-31-34-39-80-66-42-54(43-67(81-40-35-32-29-26-23-20-17-14-10-2)72(66)82-41-36-33-30-27-24-21-18-15-11-3)49-83-68(79)38-37-56-51(6)61-45-59-52(7)58(48-77)64(74-59)46-60-50(5)55(12-4)63(73-60)47-62-53(8)69-65(78)44-57(70(56)75-61)71(69)76-62/h9-11,42-43,45-47,51,56,75,77-78H,1-3,12-41,44,48-49H2,4-8H3/b61-45-,63-47-,64-46-,70-57-/t51-,56-/m0/s1.

What are the key properties of [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate?

[3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate has a molecular weight of 1133.61 g/mol, XLogP of 18.23, 40 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-tris(undec-10-enoxy)phenyl]methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(hydroxymethyl)-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoate is sourced from PubChem (CID 136746176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).