1-[(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]pyrrolidine

C33H39NO — CID 126501996

About 1-[(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]pyrrolidine

1-[(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]pyrrolidine (PubChem CID 126501996) has the molecular formula C33H39NO and a molecular weight of 465.68 g/mol. Its IUPAC name is 1-[(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]pyrrolidine.

Molecular Properties

• Compound Name: 1-[(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]pyrrolidine
• PubChem CID: 126501996
• Molecular Formula: C33H39NO
• Molecular Weight: 465.68 g/mol
• Exact Mass: 465.30
• IUPAC Name: 1-[(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]pyrrolidine
• SMILES: C[C@]12CC=C3C=C4CC[C@H](N5CCCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
• InChI: InChI=1S/C33H39NO/c1-31-15-14-27-21-26-10-11-28(34-18-4-5-19-34)22-32(26)16-17-33(27,35-32)30(31)13-12-29(31)25-9-8-23-6-2-3-7-24(23)20-25/h2-3,6-9,14,20-21,28-30H,4-5,10-13,15-19,22H2,1H3/t28-,29+,30+,31+,32+,33+/m0/s1
• InChIKey: PVAIELGHRQYCNW-BKHLKZOLSA-N
• XLogP: 7.55
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(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]pyrrolidine?

The IUPAC name of 1-[(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]pyrrolidine (CID 126501996) is 1-[(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]pyrrolidine.

What is the SMILES notation for 1-[(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]pyrrolidine?

The canonical SMILES for 1-[(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]pyrrolidine is C[C@]12CC=C3C=C4CC[C@H](N5CCCC5)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.

What is the InChIKey of 1-[(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]pyrrolidine?

The InChIKey is PVAIELGHRQYCNW-BKHLKZOLSA-N. The full InChI is InChI=1S/C33H39NO/c1-31-15-14-27-21-26-10-11-28(34-18-4-5-19-34)22-32(26)16-17-33(27,35-32)30(31)13-12-29(31)25-9-8-23-6-2-3-7-24(23)20-25/h2-3,6-9,14,20-21,28-30H,4-5,10-13,15-19,22H2,1H3/t28-,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of 1-[(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]pyrrolidine?

1-[(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]pyrrolidine has a molecular weight of 465.68 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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]pyrrolidine is sourced from PubChem (CID 126501996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).