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

C42H43N5O4 — CID 135424550

About methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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 135424550) has the molecular formula C42H43N5O4 and a molecular weight of 681.84 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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: 135424550
• Molecular Formula: C42H43N5O4
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.33
• IUPAC Name: methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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(NOC(C)=O)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/C42H43N5O4/c1-8-28-22(2)33-20-37-29(15-14-27-12-10-9-11-13-27)23(3)32(44-37)19-34-24(4)30(16-17-39(49)50-7)41(45-34)31-18-38(47-51-26(6)48)40-25(5)35(46-42(31)40)21-36(28)43-33/h9-15,19-21,24,30,45,47H,8,16-18H2,1-7H3/b15-14-,34-19-,36-21-,37-20-,41-31-/t24-,30-/m0/s1
• InChIKey: AAUKDSJZLOLTBP-IJNANVPVSA-N
• XLogP: 7.83
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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 135424550) is methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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(NOC(C)=O)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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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 AAUKDSJZLOLTBP-IJNANVPVSA-N. The full InChI is InChI=1S/C42H43N5O4/c1-8-28-22(2)33-20-37-29(15-14-27-12-10-9-11-13-27)23(3)32(44-37)19-34-24(4)30(16-17-39(49)50-7)41(45-34)31-18-38(47-51-26(6)48)40-25(5)35(46-42(31)40)21-36(28)43-33/h9-15,19-21,24,30,45,47H,8,16-18H2,1-7H3/b15-14-,34-19-,36-21-,37-20-,41-31-/t24-,30-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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 681.84 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-4-(acetyloxyamino)-11-ethyl-12,17,21,26-tetramethyl-16-[(Z)-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 135424550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).