3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid

C42H39F4I3O14 — CID 156523000

About 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid

3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid (PubChem CID 156523000) has the molecular formula C42H39F4I3O14 and a molecular weight of 1224.46 g/mol. Its IUPAC name is 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid
• PubChem CID: 156523000
• Molecular Formula: C42H39F4I3O14
• Molecular Weight: 1224.46 g/mol
• Exact Mass: 1223.94
• IUPAC Name: 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid
• SMILES: O=C(OC(c1cc(C23CC4CC(CC(C(=O)Oc5c(I)cc(I)cc5C(=O)OC(C(CO)CO)C(F)(F)C(=O)O)(C4)C2)C3)co1)C(F)(F)C(=O)O)c1cc2c(c(I)c1O)CCCC2
• InChI: InChI=1S/C42H39F4I3O14/c43-41(44,36(55)56)32(21(14-50)15-51)62-35(54)26-8-23(47)9-27(48)31(26)61-38(59)40-12-18-5-19(13-40)11-39(10-18,17-40)22-7-28(60-16-22)33(42(45,46)37(57)58)63-34(53)25-6-20-3-1-2-4-24(20)29(49)30(25)52/h6-9,16,18-19,21,32-33,50-52H,1-5,10-15,17H2,(H,55,56)(H,57,58)
• InChIKey: UJTHRXNYTZGJNX-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 227.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.46
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid?

The IUPAC name of 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid (CID 156523000) is 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid.

What is the SMILES notation for 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid?

The canonical SMILES for 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid is O=C(OC(c1cc(C23CC4CC(CC(C(=O)Oc5c(I)cc(I)cc5C(=O)OC(C(CO)CO)C(F)(F)C(=O)O)(C4)C2)C3)co1)C(F)(F)C(=O)O)c1cc2c(c(I)c1O)CCCC2.

What is the InChIKey of 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid?

The InChIKey is UJTHRXNYTZGJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F4I3O14/c43-41(44,36(55)56)32(21(14-50)15-51)62-35(54)26-8-23(47)9-27(48)31(26)61-38(59)40-12-18-5-19(13-40)11-39(10-18,17-40)22-7-28(60-16-22)33(42(45,46)37(57)58)63-34(53)25-6-20-3-1-2-4-24(20)29(49)30(25)52/h6-9,16,18-19,21,32-33,50-52H,1-5,10-15,17H2,(H,55,56)(H,57,58).

What are the key properties of 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid?

3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid has a molecular weight of 1224.46 g/mol, XLogP of 7.59, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[5-[2-carboxy-2,2-difluoro-1-(3-hydroxy-4-iodo-5,6,7,8-tetrahydronaphthalene-2-carbonyl)oxyethyl]furan-3-yl]adamantane-1-carbonyl]oxy-3,5-diiodobenzoyl]oxy-2,2-difluoro-5-hydroxy-4-(hydroxymethyl)pentanoic acid is sourced from PubChem (CID 156523000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).