(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

C28H38FNO5S — CID 59890428

About (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione

(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 59890428) has the molecular formula C28H38FNO5S and a molecular weight of 519.68 g/mol. Its IUPAC name is (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 59890428
• Molecular Formula: C28H38FNO5S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.25
• IUPAC Name: (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](c2ccc3sc(CF)nc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1
• InChI: InChI=1S/C28H38FNO5S/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)35-21(11-9-16)19-10-12-22-20(13-19)30-24(15-29)36-22/h9-10,12-13,17-18,21,23,26,31,33H,6-8,11,14-15H2,1-5H3/b16-9-/t17?,18?,21-,23?,26-/m0/s1
• InChIKey: MAPOTRVCZAEHLY-NJVGLXFDSA-N
• XLogP: 5.85
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione (CID 59890428) is (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](c2ccc3sc(CF)nc3c2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)C(C)CCC1.

What is the InChIKey of (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is MAPOTRVCZAEHLY-NJVGLXFDSA-N. The full InChI is InChI=1S/C28H38FNO5S/c1-16-7-6-8-17(2)26(33)18(3)27(34)28(4,5)23(31)14-25(32)35-21(11-9-16)19-10-12-22-20(13-19)30-24(15-29)36-22/h9-10,12-13,17-18,21,23,26,31,33H,6-8,11,14-15H2,1-5H3/b16-9-/t17?,18?,21-,23?,26-/m0/s1.

What are the key properties of (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione?

(8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 519.68 g/mol, XLogP of 5.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,13Z,16S)-16-[2-(fluoromethyl)-1,3-benzothiazol-5-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 59890428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).