(3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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

C76H114N4O7 — CID 136869824

About (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 136869824) has the molecular formula C76H114N4O7 and a molecular weight of 1195.77 g/mol. Its IUPAC name is (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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: 136869824
• Molecular Formula: C76H114N4O7
• Molecular Weight: 1195.77 g/mol
• Exact Mass: 1194.87
• IUPAC Name: (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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: CCCCCCCCCCCCOc1cc(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)=C5COC)C(C)=C4CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C76H114N4O7/c1-10-14-17-20-23-26-29-32-35-38-43-84-70-46-58(47-71(85-44-39-36-33-30-27-24-21-18-15-11-2)76(70)86-45-40-37-34-31-28-25-22-19-16-12-3)52-87-72(82)42-41-60-55(6)65-49-63-56(7)62(53-83-9)68(78-63)50-64-54(5)59(13-4)67(77-64)51-66-57(8)73-69(81)48-61(74(60)79-65)75(73)80-66/h46-47,49-51,55,60,79,81H,10-45,48,52-53H2,1-9H3/b65-49-,67-51-,68-50-,74-61-/t55-,60-/m0/s1
• InChIKey: NWKUPTVBMUVSMS-QYTSKWOFSA-N
• XLogP: 20.73
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.77
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 136869824) is (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 CCCCCCCCCCCCOc1cc(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)=C5COC)C(C)=C4CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 NWKUPTVBMUVSMS-QYTSKWOFSA-N. The full InChI is InChI=1S/C76H114N4O7/c1-10-14-17-20-23-26-29-32-35-38-43-84-70-46-58(47-71(85-44-39-36-33-30-27-24-21-18-15-11-2)76(70)86-45-40-37-34-31-28-25-22-19-16-12-3)52-87-72(82)42-41-60-55(6)65-49-63-56(7)62(53-83-9)68(78-63)50-64-54(5)59(13-4)67(77-64)51-66-57(8)73-69(81)48-61(74(60)79-65)75(73)80-66/h46-47,49-51,55,60,79,81H,10-45,48,52-53H2,1-9H3/b65-49-,67-51-,68-50-,74-61-/t55-,60-/m0/s1.

What are the key properties of (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 1195.77 g/mol, XLogP of 20.73, 44 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-tridodecoxyphenyl)methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-16-(methoxymethyl)-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 136869824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).