methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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

C40H39N5O5 — CID 136677709

About methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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 136677709) has the molecular formula C40H39N5O5 and a molecular weight of 669.78 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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: 136677709
• Molecular Formula: C40H39N5O5
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.30
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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(\c2ccccc2)[N+](=O)[O-])=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H39N5O5/c1-7-25-20(2)30-18-34-27(15-35(45(48)49)24-11-9-8-10-12-24)22(4)29(42-34)17-31-21(3)26(13-14-37(47)50-6)39(43-31)28-16-36(46)38-23(5)32(44-40(28)38)19-33(25)41-30/h8-12,15,17-19,21,26,43,46H,7,13-14,16H2,1-6H3/b31-17-,33-19-,34-18-,35-15+,39-28-/t21-,26-/m0/s1
• InChIKey: OLKNVHKHRDGBTB-MRXTXYNKSA-N
• XLogP: 7.93
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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 136677709) is methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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(\c2ccccc2)[N+](=O)[O-])=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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 OLKNVHKHRDGBTB-MRXTXYNKSA-N. The full InChI is InChI=1S/C40H39N5O5/c1-7-25-20(2)30-18-34-27(15-35(45(48)49)24-11-9-8-10-12-24)22(4)29(42-34)17-31-21(3)26(13-14-37(47)50-6)39(43-31)28-16-36(46)38-23(5)32(44-40(28)38)19-33(25)41-30/h8-12,15,17-19,21,26,43,46H,7,13-14,16H2,1-6H3/b31-17-,33-19-,34-18-,35-15+,39-28-/t21-,26-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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 669.78 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-16-[(E)-2-nitro-2-phenylethenyl]-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 136677709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).