(3,5-didodecoxyphenyl)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

C64H90N4O6 — CID 136721489

About (3,5-didodecoxyphenyl)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

(3,5-didodecoxyphenyl)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 136721489) has the molecular formula C64H90N4O6 and a molecular weight of 1011.45 g/mol. Its IUPAC name is (3,5-didodecoxyphenyl)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: (3,5-didodecoxyphenyl)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: 136721489
• Molecular Formula: C64H90N4O6
• Molecular Weight: 1011.45 g/mol
• Exact Mass: 1010.69
• IUPAC Name: (3,5-didodecoxyphenyl)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)c1
• InChI: InChI=1S/C64H90N4O6/c1-9-12-14-16-18-20-22-24-26-28-32-72-48-34-47(35-49(36-48)73-33-29-27-25-23-21-19-17-15-13-10-2)41-74-61(70)31-30-51-44(5)56-38-54-45(6)53(42-71-8)59(66-54)39-55-43(4)50(11-3)58(65-55)40-57-46(7)62-60(69)37-52(63(51)67-56)64(62)68-57/h34-36,38-40,44,51,67,69H,9-33,37,41-42H2,1-8H3/b56-38-,58-40-,59-39-,63-52-/t44-,51-/m0/s1
• InChIKey: FTPZLVHLLHNIPQ-DZVZFFQVSA-N
• XLogP: 16.43
• TPSA: 123.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.45
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	2
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-(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 (3,5-didodecoxyphenyl)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 136721489) is (3,5-didodecoxyphenyl)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 (3,5-didodecoxyphenyl)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 (3,5-didodecoxyphenyl)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)c1.

What is the InChIKey of (3,5-didodecoxyphenyl)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 FTPZLVHLLHNIPQ-DZVZFFQVSA-N. The full InChI is InChI=1S/C64H90N4O6/c1-9-12-14-16-18-20-22-24-26-28-32-72-48-34-47(35-49(36-48)73-33-29-27-25-23-21-19-17-15-13-10-2)41-74-61(70)31-30-51-44(5)56-38-54-45(6)53(42-71-8)59(66-54)39-55-43(4)50(11-3)58(65-55)40-57-46(7)62-60(69)37-52(63(51)67-56)64(62)68-57/h34-36,38-40,44,51,67,69H,9-33,37,41-42H2,1-8H3/b56-38-,58-40-,59-39-,63-52-/t44-,51-/m0/s1.

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

(3,5-didodecoxyphenyl)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 1011.45 g/mol, XLogP of 16.43, 32 rotatable bonds, 2 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-(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 136721489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).