(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C27H36FNO5S — CID 10229082

About (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 10229082) has the molecular formula C27H36FNO5S and a molecular weight of 505.65 g/mol. Its IUPAC name is (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 10229082
• Molecular Formula: C27H36FNO5S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: Cc1nc2cc([C@@H]3C/C=C(/F)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1
• InChI: InChI=1S/C27H36FNO5S/c1-15-7-6-8-19(28)10-11-21(18-9-12-22-20(13-18)29-17(3)35-22)34-24(31)14-23(30)27(4,5)26(33)16(2)25(15)32/h9-10,12-13,15-16,21,23,25,30,32H,6-8,11,14H2,1-5H3/b19-10+/t15-,16+,21-,23-,25-/m0/s1
• InChIKey: QWKVQHYKAWROPR-SICXRBDGSA-N
• XLogP: 5.60
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 10229082) is (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is Cc1nc2cc([C@@H]3C/C=C(/F)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O3)ccc2s1.

What is the InChIKey of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is QWKVQHYKAWROPR-SICXRBDGSA-N. The full InChI is InChI=1S/C27H36FNO5S/c1-15-7-6-8-19(28)10-11-21(18-9-12-22-20(13-18)29-17(3)35-22)34-24(31)14-23(30)27(4,5)26(33)16(2)25(15)32/h9-10,12-13,15-16,21,23,25,30,32H,6-8,11,14H2,1-5H3/b19-10+/t15-,16+,21-,23-,25-/m0/s1.

What are the key properties of (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione?

(4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 505.65 g/mol, XLogP of 5.60, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13E,16S)-13-fluoro-4,8-dihydroxy-5,5,7,9-tetramethyl-16-(2-methyl-1,3-benzothiazol-5-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 10229082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).