[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C39H51NO4 — CID 16666594

About [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 16666594) has the molecular formula C39H51NO4 and a molecular weight of 597.84 g/mol. Its IUPAC name is [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 16666594
• Molecular Formula: C39H51NO4
• Molecular Weight: 597.84 g/mol
• Exact Mass: 597.38
• IUPAC Name: [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H]1C=CC23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1
• InChI: InChI=1S/C39H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(41)43-33-26-27-39-28-29-40(2)31-32-24-25-34(42-3)38(37(32)39)44-35(39)30-33/h5-6,8-9,11-12,14-15,17-18,20-21,24-27,33,35H,4,7,10,13,16,19,22-23,28-31H2,1-3H3/b6-5-,9-8+,12-11+,15-14+,18-17+,21-20+/t33-,35-,39?/m0/s1
• InChIKey: YJJPJMIYXOAYGR-YLBBDZQISA-N
• XLogP: 8.88
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 16666594) is [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O[C@H]1C=CC23CCN(C)Cc4ccc(OC)c(c42)O[C@H]3C1.

What is the InChIKey of [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is YJJPJMIYXOAYGR-YLBBDZQISA-N. The full InChI is InChI=1S/C39H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(41)43-33-26-27-39-28-29-40(2)31-32-24-25-34(42-3)38(37(32)39)44-35(39)30-33/h5-6,8-9,11-12,14-15,17-18,20-21,24-27,33,35H,4,7,10,13,16,19,22-23,28-31H2,1-3H3/b6-5-,9-8+,12-11+,15-14+,18-17+,21-20+/t33-,35-,39?/m0/s1.

What are the key properties of [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 597.84 g/mol, XLogP of 8.88, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-yl] (4E,7E,10E,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 16666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).