[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate

C38H54N2O9 — CID 24742745

About [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate (PubChem CID 24742745) has the molecular formula C38H54N2O9 and a molecular weight of 682.86 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate
• PubChem CID: 24742745
• Molecular Formula: C38H54N2O9
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.38
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C(C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)C(C)C)C2=O
• InChI: InChI=1S/C38H54N2O9/c1-21(2)37(44)48-34-25(7)19-26(8)35(49-38(45)22(3)4)31(47-10)18-23(5)17-27-32(40-15-12-16-40)29(41)20-28(33(27)42)39-36(43)24(6)13-11-14-30(34)46-9/h11,13-14,19-23,26,30-31,34-35H,12,15-18H2,1-10H3,(H,39,43)/b14-11-,24-13+,25-19+/t23-,26+,30+,31+,34+,35-/m1/s1
• InChIKey: GGWJEZOVXQIMPD-LPTNMAHBSA-N
• XLogP: 4.78
• TPSA: 137.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate?

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate (CID 24742745) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate.

What is the SMILES notation for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate?

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(C[C@@H](C)C[C@H](OC)[C@H](OC(=O)C(C)C)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)C(C)C)C2=O.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate?

The InChIKey is GGWJEZOVXQIMPD-LPTNMAHBSA-N. The full InChI is InChI=1S/C38H54N2O9/c1-21(2)37(44)48-34-25(7)19-26(8)35(49-38(45)22(3)4)31(47-10)18-23(5)17-27-32(40-15-12-16-40)29(41)20-28(33(27)42)39-36(43)24(6)13-11-14-30(34)46-9/h11,13-14,19-23,26,30-31,34-35H,12,15-18H2,1-10H3,(H,39,43)/b14-11-,24-13+,25-19+/t23-,26+,30+,31+,34+,35-/m1/s1.

What are the key properties of [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate?

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate has a molecular weight of 682.86 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(azetidin-1-yl)-8,14-dimethoxy-4,10,12,16-tetramethyl-9-(2-methylpropanoyloxy)-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-13-yl] 2-methylpropanoate is sourced from PubChem (CID 24742745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).