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

C41H72ClNO5 — CID 151445337

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

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid (PubChem CID 151445337) has the molecular formula C41H72ClNO5 and a molecular weight of 694.48 g/mol. Its IUPAC name is (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid
• PubChem CID: 151445337
• Molecular Formula: C41H72ClNO5
• Molecular Weight: 694.48 g/mol
• Exact Mass: 693.51
• IUPAC Name: (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid
• SMILES: CCCCCCCCCCCCCCCCN(C)C(=O)CC(CC/C=C\C[C@@H]1[C@@H](/C=C/C[C@H](O)C2(CC)CCC2)[C@H](O)C[C@H]1Cl)C(=O)O
• InChI: InChI=1S/C41H72ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-30-43(3)39(46)31-33(40(47)48)24-19-18-20-25-34-35(37(44)32-36(34)42)26-22-27-38(45)41(5-2)28-23-29-41/h18,20,22,26,33-38,44-45H,4-17,19,21,23-25,27-32H2,1-3H3,(H,47,48)/b20-18-,26-22+/t33?,34-,35-,36-,37-,38+/m1/s1
• InChIKey: PFJGKBOOGWWUMP-AONNSCBCSA-N
• XLogP: 10.24
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.48
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid (CID 151445337) is (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid.

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

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

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

The InChIKey is PFJGKBOOGWWUMP-AONNSCBCSA-N. The full InChI is InChI=1S/C41H72ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-30-43(3)39(46)31-33(40(47)48)24-19-18-20-25-34-35(37(44)32-36(34)42)26-22-27-38(45)41(5-2)28-23-29-41/h18,20,22,26,33-38,44-45H,4-17,19,21,23-25,27-32H2,1-3H3,(H,47,48)/b20-18-,26-22+/t33?,34-,35-,36-,37-,38+/m1/s1.

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

(Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid has a molecular weight of 694.48 g/mol, XLogP of 10.24, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[2-[hexadecyl(methyl)amino]-2-oxoethyl]hept-5-enoic acid is sourced from PubChem (CID 151445337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).