(3,4,5-tridodecoxyphenyl)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

C75H112N4O7 — CID 136792121

About (3,4,5-tridodecoxyphenyl)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-tridodecoxyphenyl)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 136792121) has the molecular formula C75H112N4O7 and a molecular weight of 1181.74 g/mol. Its IUPAC name is (3,4,5-tridodecoxyphenyl)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-tridodecoxyphenyl)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: 136792121
• Molecular Formula: C75H112N4O7
• Molecular Weight: 1181.74 g/mol
• Exact Mass: 1180.85
• IUPAC Name: (3,4,5-tridodecoxyphenyl)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: 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)=C5CO)C(C)=C4CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C75H112N4O7/c1-9-13-16-19-22-25-28-31-34-37-42-83-69-45-57(46-70(84-43-38-35-32-29-26-23-20-17-14-10-2)75(69)85-44-39-36-33-30-27-24-21-18-15-11-3)52-86-71(82)41-40-59-54(6)64-48-62-55(7)61(51-80)67(77-62)49-63-53(5)58(12-4)66(76-63)50-65-56(8)72-68(81)47-60(73(59)78-64)74(72)79-65/h45-46,48-50,54,59,78,80-81H,9-44,47,51-52H2,1-8H3/b64-48-,66-50-,67-49-,73-60-/t54-,59-/m0/s1
• InChIKey: BNZKDWCJHVBMCM-FAPGQOBQSA-N
• XLogP: 20.07
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.74
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	3
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-(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-tridodecoxyphenyl)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 136792121) is (3,4,5-tridodecoxyphenyl)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-tridodecoxyphenyl)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-tridodecoxyphenyl)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 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)=C5CO)C(C)=C4CC)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of (3,4,5-tridodecoxyphenyl)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 BNZKDWCJHVBMCM-FAPGQOBQSA-N. The full InChI is InChI=1S/C75H112N4O7/c1-9-13-16-19-22-25-28-31-34-37-42-83-69-45-57(46-70(84-43-38-35-32-29-26-23-20-17-14-10-2)75(69)85-44-39-36-33-30-27-24-21-18-15-11-3)52-86-71(82)41-40-59-54(6)64-48-62-55(7)61(51-80)67(77-62)49-63-53(5)58(12-4)66(76-63)50-65-56(8)72-68(81)47-60(73(59)78-64)74(72)79-65/h45-46,48-50,54,59,78,80-81H,9-44,47,51-52H2,1-8H3/b64-48-,66-50-,67-49-,73-60-/t54-,59-/m0/s1.

What are the key properties of (3,4,5-tridodecoxyphenyl)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-tridodecoxyphenyl)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 1181.74 g/mol, XLogP of 20.07, 43 rotatable bonds, 3 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-(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 136792121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).