(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

C28H38F3NO5S — CID 91569551

About (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione

(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (PubChem CID 91569551) has the molecular formula C28H38F3NO5S and a molecular weight of 557.68 g/mol. Its IUPAC name is (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• PubChem CID: 91569551
• Molecular Formula: C28H38F3NO5S
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.24
• IUPAC Name: (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione
• SMILES: CC(=Cc1csc(C)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/C28H38F3NO5S/c1-14(9-20-13-38-17(4)32-20)22-8-7-19(28(29,30)31)10-18-11-21(18)15(2)25(35)16(3)26(36)27(5,6)23(33)12-24(34)37-22/h7,9,13,15-16,18,21-23,25,33,35H,8,10-12H2,1-6H3/t15-,16+,18+,21-,22-,23-,25-/m0/s1
• InChIKey: RRGNHARRVLVBMX-ZGAAASRDSA-N
• XLogP: 5.66
• TPSA: 96.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	5.66
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 (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione (CID 91569551) is (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-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-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is CC(=Cc1csc(C)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-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

The InChIKey is RRGNHARRVLVBMX-ZGAAASRDSA-N. The full InChI is InChI=1S/C28H38F3NO5S/c1-14(9-20-13-38-17(4)32-20)22-8-7-19(28(29,30)31)10-18-11-21(18)15(2)25(35)16(3)26(36)27(5,6)23(33)12-24(34)37-22/h7,9,13,15-16,18,21-23,25,33,35H,8,10-12H2,1-6H3/t15-,16+,18+,21-,22-,23-,25-/m0/s1.

What are the key properties of (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione?

(1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione has a molecular weight of 557.68 g/mol, XLogP of 5.66, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6S,10S,13R,14S,15S,16R)-10,14-dihydroxy-11,11,13,15-tetramethyl-6-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3-(trifluoromethyl)-7-oxabicyclo[14.1.0]heptadec-3-ene-8,12-dione is sourced from PubChem (CID 91569551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).