methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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

C55H72N4O12 — CID 135705178

About methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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

methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 135705178) has the molecular formula C55H72N4O12 and a molecular weight of 981.20 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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: methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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: 135705178
• Molecular Formula: C55H72N4O12
• Molecular Weight: 981.20 g/mol
• Exact Mass: 980.51
• IUPAC Name: methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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: CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C55H72N4O12/c1-10-41-33(2)44-31-49-52(37(6)71-32-38-25-39(69-23-21-67-19-17-65-15-13-62-7)27-40(26-38)70-24-22-68-20-18-66-16-14-63-8)35(4)46(57-49)29-45-34(3)42(11-12-51(61)64-9)54(58-45)43-28-50(60)53-36(5)47(59-55(43)53)30-48(41)56-44/h25-27,29-31,34,37,42,58,60H,10-24,28,32H2,1-9H3/b45-29-,48-30-,49-31-,54-43-/t34-,37?,42-/m0/s1
• InChIKey: DJQMGGKWFCYMIL-YFWPNZGMSA-N
• XLogP: 8.33
• TPSA: 178.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.20
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 135705178) is methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 CCC1=C(C)C2=N/C1=C\C1=C(C)C3=C(O)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(C(C)OCc2cc(OCCOCCOCCOC)cc(OCCOCCOCCOC)c2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 DJQMGGKWFCYMIL-YFWPNZGMSA-N. The full InChI is InChI=1S/C55H72N4O12/c1-10-41-33(2)44-31-49-52(37(6)71-32-38-25-39(69-23-21-67-19-17-65-15-13-62-7)27-40(26-38)70-24-22-68-20-18-66-16-14-63-8)35(4)46(57-49)29-45-34(3)42(11-12-51(61)64-9)54(58-45)43-28-50(60)53-36(5)47(59-55(43)53)30-48(41)56-44/h25-27,29-31,34,37,42,58,60H,10-24,28,32H2,1-9H3/b45-29-,48-30-,49-31-,54-43-/t34-,37?,42-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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?

methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 981.20 g/mol, XLogP of 8.33, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-16-[1-[[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methoxy]ethyl]-11-ethyl-4-hydroxy-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 135705178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).