(3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C28H38F3NO6S — CID 143100971

About (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 143100971) has the molecular formula C28H38F3NO6S and a molecular weight of 573.67 g/mol. Its IUPAC name is (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

Molecular Properties

• Compound Name: (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• PubChem CID: 143100971
• Molecular Formula: C28H38F3NO6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.24
• IUPAC Name: (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• SMILES: C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC2CC2C(C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C28H38F3NO6S/c1-14(8-19-13-39-23(12-33)32-19)21-7-6-18(28(29,30)31)9-17-10-20(17)15(2)25(36)16(3)26(37)27(4,5)22(34)11-24(35)38-21/h6,8,13,15-17,20-22,25,33-34,36H,7,9-12H2,1-5H3/b14-8+,18-6+/t15?,16?,17?,20?,21-,22-,25-/m0/s1
• InChIKey: ZABWMKIWPZGXMH-IGDHUUOBSA-N
• XLogP: 4.85
• TPSA: 116.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The IUPAC name of (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 143100971) is (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione.

What is the SMILES notation for (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The canonical SMILES for (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is C/C(=C\c1csc(CO)n1)[C@@H]1C/C=C(/C(F)(F)F)CC2CC2C(C)[C@H](O)C(C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The InChIKey is ZABWMKIWPZGXMH-IGDHUUOBSA-N. The full InChI is InChI=1S/C28H38F3NO6S/c1-14(8-19-13-39-23(12-33)32-19)21-7-6-18(28(29,30)31)9-17-10-20(17)15(2)25(36)16(3)26(37)27(4,5)22(34)11-24(35)38-21/h6,8,13,15-17,20-22,25,33-34,36H,7,9-12H2,1-5H3/b14-8+,18-6+/t15?,16?,17?,20?,21-,22-,25-/m0/s1.

What are the key properties of (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

(3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 573.67 g/mol, XLogP of 4.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6S,10S,14S)-10,14-dihydroxy-6-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-11,11,13,15-tetramethyl-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 143100971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).