[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C28H40N2O4 — CID 59595794

About [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 59595794) has the molecular formula C28H40N2O4 and a molecular weight of 468.64 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 59595794
• Molecular Formula: C28H40N2O4
• Molecular Weight: 468.64 g/mol
• Exact Mass: 468.30
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: C/C1=C\C=C/[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)Cc2cccc(c2)NC1=O
• InChI: InChI=1S/C28H40N2O4/c1-17-13-20(4)25(31)21(5)15-22(6)26(34-28(29)33)18(2)9-7-10-19(3)27(32)30-24-12-8-11-23(14-17)16-24/h7-12,15-18,20-21,25-26,31H,13-14H2,1-6H3,(H2,29,33)(H,30,32)/b9-7-,19-10+,22-15+/t17-,18-,20-,21-,25-,26+/m0/s1
• InChIKey: QVBDKKVYMXTIBS-CEYIZTIOSA-N
• XLogP: 5.39
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 59595794) is [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-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 [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is C/C1=C\C=C/[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](C)C[C@H](C)Cc2cccc(c2)NC1=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is QVBDKKVYMXTIBS-CEYIZTIOSA-N. The full InChI is InChI=1S/C28H40N2O4/c1-17-13-20(4)25(31)21(5)15-22(6)26(34-28(29)33)18(2)9-7-10-19(3)27(32)30-24-12-8-11-23(14-17)16-24/h7-12,15-18,20-21,25-26,31H,13-14H2,1-6H3,(H2,29,33)(H,30,32)/b9-7-,19-10+,22-15+/t17-,18-,20-,21-,25-,26+/m0/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-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 468.64 g/mol, XLogP of 5.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13S,14S,16S)-13-hydroxy-4,8,10,12,14,16-hexamethyl-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 59595794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).