[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate

C33H51NO5 — CID 164611796

About [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate

[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate (PubChem CID 164611796) has the molecular formula C33H51NO5 and a molecular weight of 541.77 g/mol. Its IUPAC name is [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate
• PubChem CID: 164611796
• Molecular Formula: C33H51NO5
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.38
• IUPAC Name: [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3
• InChI: InChI=1S/C33H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-30(36)39-32-28(37-3)18-17-24-21-26-25-22-29(38-4)27(35)23-33(25,31(24)32)19-20-34(26)2/h17-18,25-26,29H,5-16,19-23H2,1-4H3/t25-,26+,29-,33-/m1/s1
• InChIKey: WUSYMOQGQHEYCH-KYYCQVINSA-N
• XLogP: 6.79
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate?

The IUPAC name of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate (CID 164611796) is [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate.

What is the SMILES notation for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate?

The canonical SMILES for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3.

What is the InChIKey of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate?

The InChIKey is WUSYMOQGQHEYCH-KYYCQVINSA-N. The full InChI is InChI=1S/C33H51NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-30(36)39-32-28(37-3)18-17-24-21-26-25-22-29(38-4)27(35)23-33(25,31(24)32)19-20-34(26)2/h17-18,25-26,29H,5-16,19-23H2,1-4H3/t25-,26+,29-,33-/m1/s1.

What are the key properties of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate?

[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate has a molecular weight of 541.77 g/mol, XLogP of 6.79, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate is sourced from PubChem (CID 164611796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).