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

C43H76ClNO5 — CID 90218889

About (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid (PubChem CID 90218889) has the molecular formula C43H76ClNO5 and a molecular weight of 722.54 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-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid
• PubChem CID: 90218889
• Molecular Formula: C43H76ClNO5
• Molecular Weight: 722.54 g/mol
• Exact Mass: 721.54
• IUPAC Name: (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid
• SMILES: CCCCCCCCCCCCCCCCCCN(C)C(CC=O)(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/C43H76ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-45(3)43(32-34-46,41(49)50)31-22-20-21-26-36-37(39(47)35-38(36)44)27-24-28-40(48)42(5-2)29-25-30-42/h20-21,24,27,34,36-40,47-48H,4-19,22-23,25-26,28-33,35H2,1-3H3,(H,49,50)/b21-20-,27-24+/t36-,37-,38-,39-,40+,43?/m1/s1
• InChIKey: ZQJSSOKOSBAZHP-FQQCNUNBSA-N
• XLogP: 10.81
• TPSA: 98.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.54
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid (CID 90218889) is (Z)-7-[(1R,2R,3R,5R)-5-chloro-2-[(E,4S)-4-(1-ethylcyclobutyl)-4-hydroxybut-1-enyl]-3-hydroxycyclopentyl]-2-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid is CCCCCCCCCCCCCCCCCCN(C)C(CC=O)(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid?

The InChIKey is ZQJSSOKOSBAZHP-FQQCNUNBSA-N. The full InChI is InChI=1S/C43H76ClNO5/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33-45(3)43(32-34-46,41(49)50)31-22-20-21-26-36-37(39(47)35-38(36)44)27-24-28-40(48)42(5-2)29-25-30-42/h20-21,24,27,34,36-40,47-48H,4-19,22-23,25-26,28-33,35H2,1-3H3,(H,49,50)/b21-20-,27-24+/t36-,37-,38-,39-,40+,43?/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-[methyl(octadecyl)amino]-2-(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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid has a molecular weight of 722.54 g/mol, XLogP of 10.81, 31 rotatable bonds, 3 hydrogen bond donors, and 5 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-[methyl(octadecyl)amino]-2-(2-oxoethyl)hept-5-enoic acid is sourced from PubChem (CID 90218889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).