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

C31H43N3O9 — CID 91052817

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

[19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 91052817) has the molecular formula C31H43N3O9 and a molecular weight of 601.70 g/mol. Its IUPAC name is [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 91052817
• Molecular Formula: C31H43N3O9
• Molecular Weight: 601.70 g/mol
• Exact Mass: 601.30
• IUPAC Name: [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: COC1C=CC=C(C)C(=O)Nc2cc(O)c(N3CCC3)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(CO)C1OC(N)=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/h6,8-9,12,14-15,19,24-25,27,29,35-38H,7,10-11,13,16H2,1-5H3,(H2,32,40)(H,33,39)
• InChIKey: JOYXOURORJOTMQ-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 184.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.70
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 91052817) is [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

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

The canonical SMILES for [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is COC1C=CC=C(C)C(=O)Nc2cc(O)c(N3CCC3)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(CO)C1OC(N)=O.

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

The InChIKey is JOYXOURORJOTMQ-UHFFFAOYSA-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/h6,8-9,12,14-15,19,24-25,27,29,35-38H,7,10-11,13,16H2,1-5H3,(H2,32,40)(H,33,39).

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

[19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 601.70 g/mol, XLogP of 2.97, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [19-(azetidin-1-yl)-13,20,22-trihydroxy-10-(hydroxymethyl)-8,14-dimethoxy-4,12,16-trimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 91052817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).