7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H39NO6S — CID 142652899

About 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652899) has the molecular formula C28H39NO6S and a molecular weight of 517.69 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652899
• Molecular Formula: C28H39NO6S
• Molecular Weight: 517.69 g/mol
• Exact Mass: 517.25
• IUPAC Name: 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C#CCC1C(=O)C(C)(C)C(O)CC(=O)OC(C=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C28H39NO6S/c1-7-9-21-25(32)17(2)10-8-13-28(6)23(35-28)14-20(12-11-19-16-36-18(3)29-19)34-24(31)15-22(30)27(4,5)26(21)33/h1,11-12,16-17,20-23,25,30,32H,8-10,13-15H2,2-6H3
• InChIKey: HNVPYDNNYMYLDT-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652899) is 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C#CCC1C(=O)C(C)(C)C(O)CC(=O)OC(C=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is HNVPYDNNYMYLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6S/c1-7-9-21-25(32)17(2)10-8-13-28(6)23(35-28)14-20(12-11-19-16-36-18(3)29-19)34-24(31)15-22(30)27(4,5)26(21)33/h1,11-12,16-17,20-23,25,30,32H,8-10,13-15H2,2-6H3.

What are the key properties of 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 517.69 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7,11-dihydroxy-8,8,12,16-tetramethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-10-prop-2-ynyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).