7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane

C35H41NO3 — CID 158825092

About 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane

7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane (PubChem CID 158825092) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane.

Molecular Properties

• Compound Name: 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane
• PubChem CID: 158825092
• Molecular Formula: C35H41NO3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.31
• IUPAC Name: 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane
• SMILES: C[C@]12CC=C3C=C4CC[C@@H]([N+]5([O-])CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
• InChI: InChI=1S/C35H41NO3/c1-32-13-12-28-19-27-8-9-29(36(37)17-16-33(21-36)22-38-23-33)20-34(27)14-15-35(28,39-34)31(32)11-10-30(32)26-7-6-24-4-2-3-5-25(24)18-26/h2-7,12,18-19,29-31H,8-11,13-17,20-23H2,1H3/t29-,30-,31-,32-,34-,35-,36?/m1/s1
• InChIKey: PBHOECRVLLNERJ-RFVBUXMBSA-N
• XLogP: 7.19
• TPSA: 41.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	7.19
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 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane?

The IUPAC name of 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane (CID 158825092) is 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane.

What is the SMILES notation for 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane?

The canonical SMILES for 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane is C[C@]12CC=C3C=C4CC[C@@H]([N+]5([O-])CCC6(COC6)C5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.

What is the InChIKey of 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane?

The InChIKey is PBHOECRVLLNERJ-RFVBUXMBSA-N. The full InChI is InChI=1S/C35H41NO3/c1-32-13-12-28-19-27-8-9-29(36(37)17-16-33(21-36)22-38-23-33)20-34(27)14-15-35(28,39-34)31(32)11-10-30(32)26-7-6-24-4-2-3-5-25(24)18-26/h2-7,12,18-19,29-31H,8-11,13-17,20-23H2,1H3/t29-,30-,31-,32-,34-,35-,36?/m1/s1.

What are the key properties of 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane?

7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane has a molecular weight of 523.72 g/mol, XLogP of 7.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-oxido-2-oxa-7-azoniaspiro[3.4]octane is sourced from PubChem (CID 158825092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).