[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

C28H42N2O7 — CID 25008955

About [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate

[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 25008955) has the molecular formula C28H42N2O7 and a molecular weight of 518.65 g/mol. Its IUPAC name is [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• PubChem CID: 25008955
• Molecular Formula: C28H42N2O7
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.30
• IUPAC Name: [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• SMILES: COC1CC/C=C(\C)C(=O)Nc2ccc(O)c(c2)CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O
• InChI: InChI=1S/C28H42N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h8,10-11,14-16,18,23-26,31-32H,7,9,12-13H2,1-6H3,(H2,29,34)(H,30,33)/b17-8+,19-14-
• InChIKey: SIXVFZKPBRDLQR-KVKROQHHSA-N
• XLogP: 4.08
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 25008955) is [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is COC1CC/C=C(\C)C(=O)Nc2ccc(O)c(c2)CC(C)CC(OC)C(O)C(C)/C=C(/C)C1OC(N)=O.

What is the InChIKey of [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

The InChIKey is SIXVFZKPBRDLQR-KVKROQHHSA-N. The full InChI is InChI=1S/C28H42N2O7/c1-16-12-20-15-21(10-11-22(20)31)30-27(33)17(2)8-7-9-23(35-5)26(37-28(29)34)19(4)14-18(3)25(32)24(13-16)36-6/h8,10-11,14-16,18,23-26,31-32H,7,9,12-13H2,1-6H3,(H2,29,34)(H,30,33)/b17-8+,19-14-.

What are the key properties of [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?

[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 518.65 g/mol, XLogP of 4.08, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 25008955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).