(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

C31H47IN2O7 — CID 6719277

About (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (PubChem CID 6719277) has the molecular formula C31H47IN2O7 and a molecular weight of 686.63 g/mol. Its IUPAC name is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• PubChem CID: 6719277
• Molecular Formula: C31H47IN2O7
• Molecular Weight: 686.63 g/mol
• Exact Mass: 686.24
• IUPAC Name: (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide
• SMILES: CCCCCCCC(=O)N(CCCCCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O
• InChI: InChI=1S/C31H47IN2O7/c1-4-6-8-10-11-13-28(37)34(15-12-9-7-5-2)25-19-23(31(39)33-14-16-35)20-26(29(25)38)41-30-24(32)17-22(21-36)18-27(30)40-3/h17-18,20-21,25-26,29,35,38H,4-16,19H2,1-3H3,(H,33,39)/t25-,26+,29+/m1/s1
• InChIKey: QQCUYLDYPOGPQK-ALTZYDRJSA-N
• XLogP: 4.80
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The IUPAC name of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide (CID 6719277) is (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide.

What is the SMILES notation for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The canonical SMILES for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is CCCCCCCC(=O)N(CCCCCC)[C@@H]1CC(C(=O)NCCO)=C[C@H](Oc2c(I)cc(C=O)cc2OC)[C@H]1O.

What is the InChIKey of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

The InChIKey is QQCUYLDYPOGPQK-ALTZYDRJSA-N. The full InChI is InChI=1S/C31H47IN2O7/c1-4-6-8-10-11-13-28(37)34(15-12-9-7-5-2)25-19-23(31(39)33-14-16-35)20-26(29(25)38)41-30-24(32)17-22(21-36)18-27(30)40-3/h17-18,20-21,25-26,29,35,38H,4-16,19H2,1-3H3,(H,33,39)/t25-,26+,29+/m1/s1.

What are the key properties of (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide?

(3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide has a molecular weight of 686.63 g/mol, XLogP of 4.80, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-3-(4-formyl-2-iodo-6-methoxyphenoxy)-5-[hexyl(octanoyl)amino]-4-hydroxy-N-(2-hydroxyethyl)cyclohexene-1-carboxamide is sourced from PubChem (CID 6719277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).