1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol

C32H37NO2 — CID 159457175

About 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol

1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol (PubChem CID 159457175) has the molecular formula C32H37NO2 and a molecular weight of 467.65 g/mol. Its IUPAC name is 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol.

Molecular Properties

• Compound Name: 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
• PubChem CID: 159457175
• Molecular Formula: C32H37NO2
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.28
• IUPAC Name: 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
• SMILES: C[C@]12CC=C3C=C4CC[C@H](N5CC(O)C5)CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
• InChI: InChI=1S/C32H37NO2/c1-30-13-12-25-17-24-8-9-26(33-19-27(34)20-33)18-31(24)14-15-32(25,35-31)29(30)11-10-28(30)23-7-6-21-4-2-3-5-22(21)16-23/h2-7,12,16-17,26-29,34H,8-11,13-15,18-20H2,1H3/t26-,28+,29+,30+,31?,32+/m0/s1
• InChIKey: LVFINKJWBRMKLZ-MTRPRNCJSA-N
• XLogP: 6.13
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol?

The IUPAC name of 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol (CID 159457175) is 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol.

What is the SMILES notation for 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol?

The canonical SMILES for 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol is C[C@]12CC=C3C=C4CC[C@H](N5CC(O)C5)CC45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.

What is the InChIKey of 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol?

The InChIKey is LVFINKJWBRMKLZ-MTRPRNCJSA-N. The full InChI is InChI=1S/C32H37NO2/c1-30-13-12-25-17-24-8-9-26(33-19-27(34)20-33)18-31(24)14-15-32(25,35-31)29(30)11-10-28(30)23-7-6-21-4-2-3-5-22(21)16-23/h2-7,12,16-17,26-29,34H,8-11,13-15,18-20H2,1H3/t26-,28+,29+,30+,31?,32+/m0/s1.

What are the key properties of 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol?

1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol has a molecular weight of 467.65 g/mol, XLogP of 6.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol is sourced from PubChem (CID 159457175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).