7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

C40H61NO7 — CID 91115929

About 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide

7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (PubChem CID 91115929) has the molecular formula C40H61NO7 and a molecular weight of 667.93 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
• PubChem CID: 91115929
• Molecular Formula: C40H61NO7
• Molecular Weight: 667.93 g/mol
• Exact Mass: 667.44
• IUPAC Name: 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide
• SMILES: CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1
• InChI: InChI=1S/C40H61NO7/c1-2-41-37(42)19-9-4-3-8-18-33-34(26-25-32(46-38-20-10-13-27-43-38)24-23-31-16-6-5-7-17-31)36(48-40-22-12-15-29-45-40)30-35(33)47-39-21-11-14-28-44-39/h3,5-8,16-17,25-26,32-36,38-40H,2,4,9-15,18-24,27-30H2,1H3,(H,41,42)/t32-,33+,34+,35-,36+,38?,39?,40?/m0/s1
• InChIKey: ZSYUUGFJFPSYKD-FXUUJKJGSA-N
• XLogP: 7.80
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.93
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The IUPAC name of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide (CID 91115929) is 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The canonical SMILES for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is CCNC(=O)CCCC=CC[C@@H]1[C@@H](C=C[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

The InChIKey is ZSYUUGFJFPSYKD-FXUUJKJGSA-N. The full InChI is InChI=1S/C40H61NO7/c1-2-41-37(42)19-9-4-3-8-18-33-34(26-25-32(46-38-20-10-13-27-43-38)24-23-31-16-6-5-7-17-31)36(48-40-22-12-15-29-45-40)30-35(33)47-39-21-11-14-28-44-39/h3,5-8,16-17,25-26,32-36,38-40H,2,4,9-15,18-24,27-30H2,1H3,(H,41,42)/t32-,33+,34+,35-,36+,38?,39?,40?/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide?

7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide has a molecular weight of 667.93 g/mol, XLogP of 7.80, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-3,5-bis(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)-5-phenylpent-1-enyl]cyclopentyl]-N-ethylhept-5-enamide is sourced from PubChem (CID 91115929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).