methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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

C40H41N5O3 — CID 135424545

About methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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 135424545) has the molecular formula C40H41N5O3 and a molecular weight of 639.80 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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: 135424545
• Molecular Formula: C40H41N5O3
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.32
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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(NO)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(/C=C/c2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1
• InChI: InChI=1S/C40H41N5O3/c1-7-26-21(2)31-19-35-27(14-13-25-11-9-8-10-12-25)22(3)30(42-35)18-32-23(4)28(15-16-37(46)48-6)39(43-32)29-17-36(45-47)38-24(5)33(44-40(29)38)20-34(26)41-31/h8-14,18-20,23,28,43,45,47H,7,15-17H2,1-6H3/b14-13+,32-18-,34-20-,35-19-,39-29-/t23-,28-/m0/s1
• InChIKey: BARIWPVDSYGFGI-HJUWFFSTSA-N
• XLogP: 7.75
• TPSA: 107.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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 135424545) is methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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(NO)C/C(=C4/N/C(=C\C5=N/C(=C\2)C(/C=C/c2ccccc2)=C5C)[C@@H](C)[C@@H]4CCC(=O)OC)C3=N1.

What is the InChIKey of methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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 BARIWPVDSYGFGI-HJUWFFSTSA-N. The full InChI is InChI=1S/C40H41N5O3/c1-7-26-21(2)31-19-35-27(14-13-25-11-9-8-10-12-25)22(3)30(42-35)18-32-23(4)28(15-16-37(46)48-6)39(43-32)29-17-36(45-47)38-24(5)33(44-40(29)38)20-34(26)41-31/h8-14,18-20,23,28,43,45,47H,7,15-17H2,1-6H3/b14-13+,32-18-,34-20-,35-19-,39-29-/t23-,28-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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 639.80 g/mol, XLogP of 7.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-(hydroxyamino)-12,17,21,26-tetramethyl-16-[(E)-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 135424545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).