methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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

C41H43N5O3 — CID 135832636

About methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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 135832636) has the molecular formula C41H43N5O3 and a molecular weight of 653.83 g/mol. Its IUPAC name is methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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: 135832636
• Molecular Formula: C41H43N5O3
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.34
• IUPAC Name: methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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/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/C41H43N5O3/c1-8-27-22(2)32-20-36-28(15-14-26-12-10-9-11-13-26)23(3)31(43-36)19-33-24(4)29(16-17-38(47)48-6)40(44-33)30-18-37(46-49-7)39-25(5)34(45-41(30)39)21-35(27)42-32/h9-15,19-21,24,29,44,46H,8,16-18H2,1-7H3/b15-14-,33-19-,35-21-,36-20-,40-30-/t24-,29-/m0/s1
• InChIKey: NIJNEEXCTMZFCW-XBCMSHOFSA-N
• XLogP: 7.92
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
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-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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 135832636) is methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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/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-(methoxyamino)-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 NIJNEEXCTMZFCW-XBCMSHOFSA-N. The full InChI is InChI=1S/C41H43N5O3/c1-8-27-22(2)32-20-36-28(15-14-26-12-10-9-11-13-26)23(3)31(43-36)19-33-24(4)29(16-17-38(47)48-6)40(44-33)30-18-37(46-49-7)39-25(5)34(45-41(30)39)21-35(27)42-32/h9-15,19-21,24,29,44,46H,8,16-18H2,1-7H3/b15-14-,33-19-,35-21-,36-20-,40-30-/t24-,29-/m0/s1.

What are the key properties of methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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)-11-ethyl-4-(methoxyamino)-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 653.83 g/mol, XLogP of 7.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(21S,22S)-11-ethyl-4-(methoxyamino)-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 135832636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).