(11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione

C29H42FNO4S — CID 142880374

About (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione

(11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione (PubChem CID 142880374) has the molecular formula C29H42FNO4S and a molecular weight of 519.72 g/mol. Its IUPAC name is (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione.

Molecular Properties

• Compound Name: (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione
• PubChem CID: 142880374
• Molecular Formula: C29H42FNO4S
• Molecular Weight: 519.72 g/mol
• Exact Mass: 519.28
• IUPAC Name: (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione
• SMILES: C/C1=C/CC(/C(C)=C/c2csc(CF)n2)OC(=O)CCC(C)(C)C(=O)C(C)C(O)C(C)C/C=C\CC1
• InChI: InChI=1S/C29H42FNO4S/c1-19-10-8-7-9-11-20(2)27(33)22(4)28(34)29(5,6)15-14-26(32)35-24(13-12-19)21(3)16-23-18-36-25(17-30)31-23/h7,9,12,16,18,20,22,24,27,33H,8,10-11,13-15,17H2,1-6H3/b9-7-,19-12-,21-16+
• InChIKey: WRRHHUBSSFJHJO-ICBCYUJASA-N
• XLogP: 7.01
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.72
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione?

The IUPAC name of (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione (CID 142880374) is (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione.

What is the SMILES notation for (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione?

The canonical SMILES for (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione is C/C1=C/CC(/C(C)=C/c2csc(CF)n2)OC(=O)CCC(C)(C)C(=O)C(C)C(O)C(C)C/C=C\CC1.

What is the InChIKey of (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione?

The InChIKey is WRRHHUBSSFJHJO-ICBCYUJASA-N. The full InChI is InChI=1S/C29H42FNO4S/c1-19-10-8-7-9-11-20(2)27(33)22(4)28(34)29(5,6)15-14-26(32)35-24(13-12-19)21(3)16-23-18-36-25(17-30)31-23/h7,9,12,16,18,20,22,24,27,33H,8,10-11,13-15,17H2,1-6H3/b9-7-,19-12-,21-16+.

What are the key properties of (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione?

(11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione has a molecular weight of 519.72 g/mol, XLogP of 7.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,15Z)-18-[(E)-1-[2-(fluoromethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8-hydroxy-5,5,7,9,15-pentamethyl-1-oxacyclooctadeca-11,15-diene-2,6-dione is sourced from PubChem (CID 142880374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).