[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

C34H48N2O7 — CID 159883643

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (PubChem CID 159883643) has the molecular formula C34H48N2O7 and a molecular weight of 596.77 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• PubChem CID: 159883643
• Molecular Formula: C34H48N2O7
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.35
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate
• SMILES: CO[C@H]1C[C@H](C)CC2=C(CCN3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
• InChI: InChI=1S/C34H48N2O7/c1-20-16-27-26(12-15-36-13-9-14-36)29(38)19-28(32(27)40)35-34(41)22(3)11-8-10-21(2)33(43-25(6)37)24(5)18-23(4)31(39)30(17-20)42-7/h8,10-11,18-21,23,30-31,33,39H,9,12-17H2,1-7H3,(H,35,41)/b10-8-,22-11+,24-18+/t20-,21+,23+,30+,31-,33-/m1/s1
• InChIKey: NIGGQHIPNSAINY-QCMYQBHNSA-N
• XLogP: 3.99
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate (CID 159883643) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate.

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

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is CO[C@H]1C[C@H](C)CC2=C(CCN3CCC3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O.

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

The InChIKey is NIGGQHIPNSAINY-QCMYQBHNSA-N. The full InChI is InChI=1S/C34H48N2O7/c1-20-16-27-26(12-15-36-13-9-14-36)29(38)19-28(32(27)40)35-34(41)22(3)11-8-10-21(2)33(43-25(6)37)24(5)18-23(4)31(39)30(17-20)42-7/h8,10-11,18-21,23,30-31,33,39H,9,12-17H2,1-7H3,(H,35,41)/b10-8-,22-11+,24-18+/t20-,21+,23+,30+,31-,33-/m1/s1.

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

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate has a molecular weight of 596.77 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-19-[2-(azetidin-1-yl)ethyl]-13-hydroxy-14-methoxy-4,8,10,12,16-pentamethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] acetate is sourced from PubChem (CID 159883643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).