3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

C35H37N4O6- — CID 155490969

About 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid

3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (PubChem CID 155490969) has the molecular formula C35H37N4O6- and a molecular weight of 609.70 g/mol. Its IUPAC name is 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• PubChem CID: 155490969
• Molecular Formula: C35H37N4O6-
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.27
• IUPAC Name: 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid
• SMILES: C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4c(c(C)c(n4[O-])/C=c4\[nH]/c(c(C)c4CC)=C\2)C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C
• InChI: InChI=1S/C35H37N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)45-7)34(42)29-18(6)27(39(44)33(29)30)14-26-20(9-2)16(4)23(37-26)13-25(19)36-22/h8,12-14,17,21,31,36-38H,1,9-11H2,2-7H3,(H,40,41)/q-1/b23-13-,24-12-,26-14-,32-30-/t17-,21-,31+/m0/s1
• InChIKey: MECZRYFYUDIASJ-VSPSHYBQSA-N
• XLogP: 4.05
• TPSA: 152.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The IUPAC name of 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid (CID 155490969) is 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is C=Cc1c2[nH]c(c1C)/C=C1\N/C(=C3\c4c(c(C)c(n4[O-])/C=c4\[nH]/c(c(C)c4CC)=C\2)C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C.

What is the InChIKey of 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

The InChIKey is MECZRYFYUDIASJ-VSPSHYBQSA-N. The full InChI is InChI=1S/C35H37N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)45-7)34(42)29-18(6)27(39(44)33(29)30)14-26-20(9-2)16(4)23(37-26)13-25(19)36-22/h8,12-14,17,21,31,36-38H,1,9-11H2,2-7H3,(H,40,41)/q-1/b23-13-,24-12-,26-14-,32-30-/t17-,21-,31+/m0/s1.

What are the key properties of 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid?

3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid has a molecular weight of 609.70 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-3-methoxycarbonyl-12,17,21,26-tetramethyl-7-oxido-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaen-22-yl]propanoic acid is sourced from PubChem (CID 155490969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).