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

C27H41NO7S — CID 58908284

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

(1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 58908284) has the molecular formula C27H41NO7S and a molecular weight of 523.69 g/mol. Its IUPAC name is (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 58908284
• Molecular Formula: C27H41NO7S
• Molecular Weight: 523.69 g/mol
• Exact Mass: 523.26
• IUPAC Name: (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(CO)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C27H41NO7S/c1-15-8-7-9-27(14-29)22(35-27)11-20(16(2)10-19-13-36-18(4)28-19)34-23(31)12-21(30)26(5,6)25(33)17(3)24(15)32/h10,13,15,17,20-22,24,29-30,32H,7-9,11-12,14H2,1-6H3/b16-10+/t15-,17+,20?,21-,22-,24-,27-/m0/s1
• InChIKey: ZYQZHIGLFWBCLH-OWZAKCMWSA-N
• XLogP: 3.45
• TPSA: 129.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.69
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 58908284) is (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)C1C[C@@H]2O[C@]2(CO)CCC[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,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is ZYQZHIGLFWBCLH-OWZAKCMWSA-N. The full InChI is InChI=1S/C27H41NO7S/c1-15-8-7-9-27(14-29)22(35-27)11-20(16(2)10-19-13-36-18(4)28-19)34-23(31)12-21(30)26(5,6)25(33)17(3)24(15)32/h10,13,15,17,20-22,24,29-30,32H,7-9,11-12,14H2,1-6H3/b16-10+/t15-,17+,20?,21-,22-,24-,27-/m0/s1.

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

(1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 523.69 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,10R,11S,12S,16S)-7,11-dihydroxy-16-(hydroxymethyl)-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 58908284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).