actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

C25H42AcO6S — CID 59071386

About actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate

actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (PubChem CID 59071386) has the molecular formula C25H42AcO6S and a molecular weight of 697.67 g/mol. Its IUPAC name is actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

Molecular Properties

• Compound Name: actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• PubChem CID: 59071386
• Molecular Formula: C25H42AcO6S
• Molecular Weight: 697.67 g/mol
• Exact Mass: 697.30
• IUPAC Name: actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate
• SMILES: CCCCCC1(CC[C@@H]2C(C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2SC(C)=O)OCCO1.[Ac]
• InChI: InChI=1S/C25H42O6S.Ac/c1-4-5-10-14-25(30-16-17-31-25)15-13-21-20(22(27)18-23(21)32-19(2)26)11-8-6-7-9-12-24(28)29-3;/h6,8,20-23,27H,4-5,7,9-18H2,1-3H3;/b8-6-;/t20?,21-,22+,23-;/m1./s1
• InChIKey: PMURXJXLBFXCQJ-JQACNXKKSA-N
• XLogP: 5.02
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The IUPAC name of actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate (CID 59071386) is actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate.

What is the SMILES notation for actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The canonical SMILES for actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is CCCCCC1(CC[C@@H]2C(C/C=C\CCCC(=O)OC)[C@@H](O)C[C@H]2SC(C)=O)OCCO1.[Ac].

What is the InChIKey of actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

The InChIKey is PMURXJXLBFXCQJ-JQACNXKKSA-N. The full InChI is InChI=1S/C25H42O6S.Ac/c1-4-5-10-14-25(30-16-17-31-25)15-13-21-20(22(27)18-23(21)32-19(2)26)11-8-6-7-9-12-24(28)29-3;/h6,8,20-23,27H,4-5,7,9-18H2,1-3H3;/b8-6-;/t20?,21-,22+,23-;/m1./s1.

What are the key properties of actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate?

actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate has a molecular weight of 697.67 g/mol, XLogP of 5.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;methyl (Z)-7-[(2R,3R,5S)-3-acetylsulfanyl-5-hydroxy-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 59071386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).