3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid

C35H34N4O6 — CID 163040400

About 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid

3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid (PubChem CID 163040400) has the molecular formula C35H34N4O6 and a molecular weight of 606.68 g/mol. Its IUPAC name is 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid
• PubChem CID: 163040400
• Molecular Formula: C35H34N4O6
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.25
• IUPAC Name: 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid
• SMILES: C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C)=C6CC)C(C)=C5C(=O)[C@@]4(O)C(=O)OC)[C@H](CCC(=O)O)[C@H]3C
• InChI: InChI=1S/C35H34N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,44H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,31-30+/t17-,21-,35-/m1/s1
• InChIKey: VUFXUIBEJZFWON-YHORMIQWSA-N
• XLogP: 4.87
• TPSA: 150.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid?

The IUPAC name of 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid (CID 163040400) is 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid?

The canonical SMILES for 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid is C=CC1=C(C)/C2=C/C3=N/C(=C4\C5=N/C(=C\C6=N/C(=C\C1=N2)C(C)=C6CC)C(C)=C5C(=O)[C@@]4(O)C(=O)OC)[C@H](CCC(=O)O)[C@H]3C.

What is the InChIKey of 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid?

The InChIKey is VUFXUIBEJZFWON-YHORMIQWSA-N. The full InChI is InChI=1S/C35H34N4O6/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)31(38-24)30-32-29(33(42)35(30,44)34(43)45-7)18(6)25(39-32)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,44H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,31-30+/t17-,21-,35-/m1/s1.

What are the key properties of 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid?

3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid has a molecular weight of 606.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,21R,22R)-16-ethenyl-11-ethyl-3-hydroxy-3-methoxycarbonyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5(26),6,8,10(25),11,13,15(24),16,18,20(23)-undecaen-22-yl]propanoic acid is sourced from PubChem (CID 163040400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).