(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole

C27H44N2O4 — CID 142247845

About (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole (PubChem CID 142247845) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole.

Molecular Properties

• Compound Name: (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
• PubChem CID: 142247845
• Molecular Formula: C27H44N2O4
• Molecular Weight: 460.66 g/mol
• Exact Mass: 460.33
• IUPAC Name: (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole
• SMILES: C/C=C\c1coc(C)n1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1
• InChI: InChI=1S/C20H35NO3.C7H9NO/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-3-4-7-5-9-6(2)8-7/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);3-5H,1-2H3/b10-8-;4-3-/t14?,15-,16?,17?;/m0./s1
• InChIKey: HINWYQPKQPSCLX-XDYUMRLASA-N
• XLogP: 5.50
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.66
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?

The IUPAC name of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole (CID 142247845) is (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole.

What is the SMILES notation for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?

The canonical SMILES for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole is C/C=C\c1coc(C)n1.CC1CCC/C=C\[C@H](C)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C1.

What is the InChIKey of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?

The InChIKey is HINWYQPKQPSCLX-XDYUMRLASA-N. The full InChI is InChI=1S/C20H35NO3.C7H9NO/c1-14-9-7-6-8-10-15(2)13-21-18(23)12-17(22)20(4,5)19(24)16(3)11-14;1-3-4-7-5-9-6(2)8-7/h8,10,14-17,22H,6-7,9,11-13H2,1-5H3,(H,21,23);3-5H,1-2H3/b10-8-;4-3-/t14?,15-,16?,17?;/m0./s1.

What are the key properties of (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole?

(13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole has a molecular weight of 460.66 g/mol, XLogP of 5.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,15S)-4-hydroxy-5,5,7,9,15-pentamethyl-1-azacyclohexadec-13-ene-2,6-dione;2-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazole is sourced from PubChem (CID 142247845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).