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

C30H43N3O6 — CID 91015485

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

[19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91015485) has the molecular formula C30H43N3O6 and a molecular weight of 541.69 g/mol. Its IUPAC name is [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91015485
• Molecular Formula: C30H43N3O6
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.32
• IUPAC Name: [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: CC1=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C(O)CCC(C)Cc2c(O)c(cc(O)c2N2CCC2)NC1=O
• InChI: InChI=1S/C30H43N3O6/c1-17-10-11-24(34)20(4)15-21(5)28(39-30(31)38)18(2)8-6-9-19(3)29(37)32-23-16-25(35)26(33-12-7-13-33)22(14-17)27(23)36/h6,8-9,15-18,20,24,28,34-36H,7,10-14H2,1-5H3,(H2,31,38)(H,32,37)
• InChIKey: TWAILGSVUADHKU-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 145.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 91015485) is [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

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

The canonical SMILES for [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is CC1=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C(O)CCC(C)Cc2c(O)c(cc(O)c2N2CCC2)NC1=O.

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

The InChIKey is TWAILGSVUADHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O6/c1-17-10-11-24(34)20(4)15-21(5)28(39-30(31)38)18(2)8-6-9-19(3)29(37)32-23-16-25(35)26(33-12-7-13-33)22(14-17)27(23)36/h6,8-9,15-18,20,24,28,34-36H,7,10-14H2,1-5H3,(H2,31,38)(H,32,37).

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

[19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 541.69 g/mol, XLogP of 4.76, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [19-(azetidin-1-yl)-13,20,22-trihydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 91015485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).