[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

C35H55NO7S — CID 10122078

About [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate

[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (PubChem CID 10122078) has the molecular formula C35H55NO7S and a molecular weight of 633.89 g/mol. Its IUPAC name is [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

Molecular Properties

• Compound Name: [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• PubChem CID: 10122078
• Molecular Formula: C35H55NO7S
• Molecular Weight: 633.89 g/mol
• Exact Mass: 633.37
• IUPAC Name: [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate
• SMILES: CCCCCN(CCCCC)C(=O)COC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1
• InChI: InChI=1S/C35H55NO7S/c1-4-6-8-18-36(19-9-7-5-2)34(40)26-43-35(41)14-11-20-44-21-17-31-30(32(38)24-33(31)39)16-15-29(37)23-27-12-10-13-28(22-27)25-42-3/h10,12-13,15-16,22,29-32,37-38H,4-9,11,14,17-21,23-26H2,1-3H3/b16-15+/t29-,30-,31-,32-/m1/s1
• InChIKey: LNQRDRDXZZUDNX-JEZGBYHWSA-N
• XLogP: 5.51
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.89
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The IUPAC name of [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate (CID 10122078) is [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate.

What is the SMILES notation for [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The canonical SMILES for [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is CCCCCN(CCCCC)C(=O)COC(=O)CCCSCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)Cc1cccc(COC)c1.

What is the InChIKey of [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

The InChIKey is LNQRDRDXZZUDNX-JEZGBYHWSA-N. The full InChI is InChI=1S/C35H55NO7S/c1-4-6-8-18-36(19-9-7-5-2)34(40)26-43-35(41)14-11-20-44-21-17-31-30(32(38)24-33(31)39)16-15-29(37)23-27-12-10-13-28(22-27)25-42-3/h10,12-13,15-16,22,29-32,37-38H,4-9,11,14,17-21,23-26H2,1-3H3/b16-15+/t29-,30-,31-,32-/m1/s1.

What are the key properties of [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate?

[2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate has a molecular weight of 633.89 g/mol, XLogP of 5.51, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(dipentylamino)-2-oxoethyl] 4-[2-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(methoxymethyl)phenyl]but-1-enyl]-5-oxocyclopentyl]ethylsulfanyl]butanoate is sourced from PubChem (CID 10122078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).