4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium

C33H39NO3 — CID 126502067

About 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium

4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium (PubChem CID 126502067) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium.

Molecular Properties

• Compound Name: 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
• PubChem CID: 126502067
• Molecular Formula: C33H39NO3
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.29
• IUPAC Name: 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
• SMILES: C[C@]12CC=C3C=C4CC[C@H]([N+]5([O-])CCOCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
• InChI: InChI=1S/C33H39NO3/c1-31-13-12-27-21-26-8-9-28(34(35)16-18-36-19-17-34)22-32(26)14-15-33(27,37-32)30(31)11-10-29(31)25-7-6-23-4-2-3-5-24(23)20-25/h2-7,12,20-21,28-30H,8-11,13-19,22H2,1H3/t28-,29+,30+,31+,32+,33+/m0/s1
• InChIKey: UJOFOMKSGQFBPC-BKHLKZOLSA-N
• XLogP: 6.80
• TPSA: 41.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium?

The IUPAC name of 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium (CID 126502067) is 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium.

What is the SMILES notation for 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium?

The canonical SMILES for 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium is C[C@]12CC=C3C=C4CC[C@H]([N+]5([O-])CCOCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.

What is the InChIKey of 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium?

The InChIKey is UJOFOMKSGQFBPC-BKHLKZOLSA-N. The full InChI is InChI=1S/C33H39NO3/c1-31-13-12-27-21-26-8-9-28(34(35)16-18-36-19-17-34)22-32(26)14-15-33(27,37-32)30(31)11-10-29(31)25-7-6-23-4-2-3-5-24(23)20-25/h2-7,12,20-21,28-30H,8-11,13-19,22H2,1H3/t28-,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium?

4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium has a molecular weight of 497.68 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium is sourced from PubChem (CID 126502067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).