(3,5-didodecoxyphenyl)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

C63H88N4O6 — CID 136792120

About (3,5-didodecoxyphenyl)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

(3,5-didodecoxyphenyl)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 136792120) has the molecular formula C63H88N4O6 and a molecular weight of 997.42 g/mol. Its IUPAC name is (3,5-didodecoxyphenyl)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: (3,5-didodecoxyphenyl)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: 136792120
• Molecular Formula: C63H88N4O6
• Molecular Weight: 997.42 g/mol
• Exact Mass: 996.67
• IUPAC Name: (3,5-didodecoxyphenyl)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)c1
• InChI: InChI=1S/C63H88N4O6/c1-8-11-13-15-17-19-21-23-25-27-31-71-47-33-46(34-48(35-47)72-32-28-26-24-22-20-18-16-14-12-9-2)41-73-60(70)30-29-50-43(5)55-37-53-44(6)52(40-68)58(65-53)38-54-42(4)49(10-3)57(64-54)39-56-45(7)61-59(69)36-51(62(50)66-55)63(61)67-56/h33-35,37-39,43,50,66,68-69H,8-32,36,40-41H2,1-7H3/b55-37-,57-39-,58-38-,62-51-/t43-,50-/m0/s1
• InChIKey: VBCVWOGWRPGTJQ-GFXCKURNSA-N
• XLogP: 15.77
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.42
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-didodecoxyphenyl)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 (3,5-didodecoxyphenyl)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 136792120) is (3,5-didodecoxyphenyl)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 (3,5-didodecoxyphenyl)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 (3,5-didodecoxyphenyl)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)c1.

What is the InChIKey of (3,5-didodecoxyphenyl)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 VBCVWOGWRPGTJQ-GFXCKURNSA-N. The full InChI is InChI=1S/C63H88N4O6/c1-8-11-13-15-17-19-21-23-25-27-31-71-47-33-46(34-48(35-47)72-32-28-26-24-22-20-18-16-14-12-9-2)41-73-60(70)30-29-50-43(5)55-37-53-44(6)52(40-68)58(65-53)38-54-42(4)49(10-3)57(64-54)39-56-45(7)61-59(69)36-51(62(50)66-55)63(61)67-56/h33-35,37-39,43,50,66,68-69H,8-32,36,40-41H2,1-7H3/b55-37-,57-39-,58-38-,62-51-/t43-,50-/m0/s1.

What are the key properties of (3,5-didodecoxyphenyl)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?

(3,5-didodecoxyphenyl)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 997.42 g/mol, XLogP of 15.77, 31 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-didodecoxyphenyl)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 136792120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).