(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 91221955

About (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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

(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 91221955) has the molecular formula C28H38F3NO6S and a molecular weight of 573.67 g/mol. Its IUPAC name is (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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: (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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: 91221955
• Molecular Formula: C28H38F3NO6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.24
• IUPAC Name: (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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: CC(=Cc1csc(CO)n1)[C@@H]1CC=C(C(F)(F)F)C[C@@H]2C[C@H]2[C@H](C)[C@H](O)[C@@H](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/t15-,16+,17+,20-,21-,22-,25-/m0/s1
• InChIKey: ZABWMKIWPZGXMH-YIFBRGBTSA-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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 91221955) is (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 CC(=Cc1csc(CO)n1)[C@@H]1CC=C(C(F)(F)F)C[C@@H]2C[C@H]2[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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-YIFBRGBTSA-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/t15-,16+,17+,20-,21-,22-,25-/m0/s1.

What are the key properties of (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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?

(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-6-[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 91221955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).