[(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C31H43N3O9 — CID 11592455

About [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 11592455) has the molecular formula C31H43N3O9 and a molecular weight of 601.70 g/mol. Its IUPAC name is [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 11592455
• Molecular Formula: C31H43N3O9
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.30
• IUPAC Name: [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\CO)C1OC(N)=O)C2=O
• InChI: InChI=1S/C31H43N3O9/c1-17-12-21-26(34-10-7-11-34)23(36)15-22(28(21)38)33-30(39)18(2)8-6-9-24(41-4)29(43-31(32)40)20(16-35)14-19(3)27(37)25(13-17)42-5/h6,8-9,14-15,17,19,24-25,27,29,35,37H,7,10-13,16H2,1-5H3,(H2,32,40)(H,33,39)/b9-6-,18-8+,20-14+
• InChIKey: NGXCSDUVVLERAC-FXRMULMHSA-N
• XLogP: 1.44
• TPSA: 177.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
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,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 11592455) is [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N3CCC3)=C(CC(C)CC(OC)C(O)C(C)/C=C(\CO)C1OC(N)=O)C2=O.

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

The InChIKey is NGXCSDUVVLERAC-FXRMULMHSA-N. The full InChI is InChI=1S/C31H43N3O9/c1-17-12-21-26(34-10-7-11-34)23(36)15-22(28(21)38)33-30(39)18(2)8-6-9-24(41-4)29(43-31(32)40)20(16-35)14-19(3)27(37)25(13-17)42-5/h6,8-9,14-15,17,19,24-25,27,29,35,37H,7,10-13,16H2,1-5H3,(H2,32,40)(H,33,39)/b9-6-,18-8+,20-14+.

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

[(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 601.70 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-19-(azetidin-1-yl)-13-hydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 11592455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).