hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

C35H38N2O6 — CID 162793968

About hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate

hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 162793968) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

• Compound Name: hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• PubChem CID: 162793968
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
• SMILES: CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@H](Cc1ccc(O)cc1)c1ccnc(N)c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C35H38N2O6/c1-3-4-5-8-19-42-33(41)35-32(40)29-10-7-6-9-28(29)31(39)34(35,43-35)17-15-23(2)20-26(25-16-18-37-30(36)22-25)21-24-11-13-27(38)14-12-24/h6-7,9-16,18,22,26,38H,3-5,8,17,19-21H2,1-2H3,(H2,36,37)/b23-15+/t26-,34+,35+/m1/s1
• InChIKey: PKLRLUPUGKLTEO-NZSBRXCESA-N
• XLogP: 6.13
• TPSA: 132.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The IUPAC name of hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate (CID 162793968) is hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate.

What is the SMILES notation for hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The canonical SMILES for hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@H](Cc1ccc(O)cc1)c1ccnc(N)c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

The InChIKey is PKLRLUPUGKLTEO-NZSBRXCESA-N. The full InChI is InChI=1S/C35H38N2O6/c1-3-4-5-8-19-42-33(41)35-32(40)29-10-7-6-9-28(29)31(39)34(35,43-35)17-15-23(2)20-26(25-16-18-37-30(36)22-25)21-24-11-13-27(38)14-12-24/h6-7,9-16,18,22,26,38H,3-5,8,17,19-21H2,1-2H3,(H2,36,37)/b23-15+/t26-,34+,35+/m1/s1.

What are the key properties of hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate?

hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 582.70 g/mol, XLogP of 6.13, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hexyl (1aS,7aR)-7a-[(E,5R)-5-(2-amino-4-pyridinyl)-6-(4-hydroxyphenyl)-3-methylhex-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 162793968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).