[(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C26H35N3O7 — CID 143693741

About [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 143693741) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 143693741
• Molecular Formula: C26H35N3O7
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.25
• IUPAC Name: [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@@H]1CC/C=C(\C)C(OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CCC1)C2=O
• InChI: InChI=1S/C26H35N3O7/c1-15-8-5-10-17(34-3)11-7-12-18-22(27)20(30)14-19(23(18)31)29-25(32)16(2)9-6-13-21(35-4)24(15)36-26(28)33/h6,8-9,13-14,17,21,24H,5,7,10-12,27H2,1-4H3,(H2,28,33)(H,29,32)/b13-6-,15-8+,16-9+/t17-,21+,24?/m1/s1
• InChIKey: VGIHNUKJLNBKGC-KQSUSDQESA-N
• XLogP: 2.26
• TPSA: 160.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
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,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 143693741) is [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@@H]1CC/C=C(\C)C(OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC2=CC(=O)C(N)=C(CCC1)C2=O.

What is the InChIKey of [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is VGIHNUKJLNBKGC-KQSUSDQESA-N. The full InChI is InChI=1S/C26H35N3O7/c1-15-8-5-10-17(34-3)11-7-12-18-22(27)20(30)14-19(23(18)31)29-25(32)16(2)9-6-13-21(35-4)24(15)36-26(28)33/h6,8-9,13-14,17,21,24H,5,7,10-12,27H2,1-4H3,(H2,28,33)(H,29,32)/b13-6-,15-8+,16-9+/t17-,21+,24?/m1/s1.

What are the key properties of [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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 501.58 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-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 143693741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).