3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

C32H47NO9S2 — CID 157292668

About 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 157292668) has the molecular formula C32H47NO9S2 and a molecular weight of 653.86 g/mol. Its IUPAC name is 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
• PubChem CID: 157292668
• Molecular Formula: C32H47NO9S2
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.27
• IUPAC Name: 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCC=NS(=O)(=O)c2ccc(CC(C)=O)s2)[C@@H](OC(C)=O)C[C@H]1O
• InChI: InChI=1S/C32H47NO9S2/c1-4-5-8-12-25(36)15-17-27-28(30(22-29(27)37)42-24(3)35)13-9-6-7-10-14-31(38)41-20-11-19-33-44(39,40)32-18-16-26(43-32)21-23(2)34/h6,9,15-19,25,27-30,36-37H,4-5,7-8,10-14,20-22H2,1-3H3/b9-6-,17-15+,33-19?/t25-,27+,28+,29+,30-/m0/s1
• InChIKey: DYWDTFPKELRFTR-OOJIBKGWSA-N
• XLogP: 5.12
• TPSA: 156.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The IUPAC name of 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate (CID 157292668) is 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OCCC=NS(=O)(=O)c2ccc(CC(C)=O)s2)[C@@H](OC(C)=O)C[C@H]1O.

What is the InChIKey of 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

The InChIKey is DYWDTFPKELRFTR-OOJIBKGWSA-N. The full InChI is InChI=1S/C32H47NO9S2/c1-4-5-8-12-25(36)15-17-27-28(30(22-29(27)37)42-24(3)35)13-9-6-7-10-14-31(38)41-20-11-19-33-44(39,40)32-18-16-26(43-32)21-23(2)34/h6,9,15-19,25,27-30,36-37H,4-5,7-8,10-14,20-22H2,1-3H3/b9-6-,17-15+,33-19?/t25-,27+,28+,29+,30-/m0/s1.

What are the key properties of 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate?

3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 653.86 g/mol, XLogP of 5.12, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-oxopropyl)thiophen-2-yl]sulfonyliminopropyl (Z)-7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 157292668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).