[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

C41H72ClNO5 — CID 71607678

About [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate

[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (PubChem CID 71607678) has the molecular formula C41H72ClNO5 and a molecular weight of 694.48 g/mol. Its IUPAC name is [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
• PubChem CID: 71607678
• Molecular Formula: C41H72ClNO5
• Molecular Weight: 694.48 g/mol
• Exact Mass: 693.51
• IUPAC Name: [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
• SMILES: CCCCCCCCCCCCCCCCN(C)C(=O)COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl
• InChI: InChI=1S/C41H72ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-22-31-43(3)39(46)33-48-40(47)28-21-18-17-20-25-34-35(37(44)32-36(34)42)26-23-27-38(45)41(5-2)29-24-30-41/h17,20,23,26,34-38,44-45H,4-16,18-19,21-22,24-25,27-33H2,1-3H3/b20-17-,26-23+/t34-,35-,36-,37-,38+/m1/s1
• InChIKey: CGBYBDTWVJIAMF-WEAOHARLSA-N
• XLogP: 10.08
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.48
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The IUPAC name of [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate (CID 71607678) is [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate.

What is the SMILES notation for [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The canonical SMILES for [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is CCCCCCCCCCCCCCCCN(C)C(=O)COC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl.

What is the InChIKey of [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

The InChIKey is CGBYBDTWVJIAMF-WEAOHARLSA-N. The full InChI is InChI=1S/C41H72ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-22-31-43(3)39(46)33-48-40(47)28-21-18-17-20-25-34-35(37(44)32-36(34)42)26-23-27-38(45)41(5-2)29-24-30-41/h17,20,23,26,34-38,44-45H,4-16,18-19,21-22,24-25,27-33H2,1-3H3/b20-17-,26-23+/t34-,35-,36-,37-,38+/m1/s1.

What are the key properties of [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate?

[2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate has a molecular weight of 694.48 g/mol, XLogP of 10.08, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[hexadecyl(methyl)amino]-2-oxoethyl] (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate is sourced from PubChem (CID 71607678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).