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

C28H39NO7 — CID 25007900

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

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 25007900) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 25007900
• Molecular Formula: C28H39NO7
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.27
• IUPAC Name: [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: COC1/C=C\C=C(/C)C(=O)Oc2cccc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O
• InChI: InChI=1S/C28H39NO7/c1-17-13-21-10-8-11-22(16-21)35-27(31)18(2)9-7-12-23(33-5)26(36-28(29)32)20(4)15-19(3)25(30)24(14-17)34-6/h7-12,15-17,19,23-26,30H,13-14H2,1-6H3,(H2,29,32)/b12-7-,18-9+,20-15+
• InChIKey: FDAATLJKAKCFDH-FHNQFRAHSA-N
• XLogP: 4.11
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 25007900) is [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

What is the SMILES notation for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is COC1/C=C\C=C(/C)C(=O)Oc2cccc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O.

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

The InChIKey is FDAATLJKAKCFDH-FHNQFRAHSA-N. The full InChI is InChI=1S/C28H39NO7/c1-17-13-21-10-8-11-22(16-21)35-27(31)18(2)9-7-12-23(33-5)26(36-28(29)32)20(4)15-19(3)25(30)24(14-17)34-6/h7-12,15-17,19,23-26,30H,13-14H2,1-6H3,(H2,29,32)/b12-7-,18-9+,20-15+.

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

[(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 501.62 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,10E)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-oxabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 25007900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).