(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

C25H36ClNO7S — CID 91166844

About (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione

(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (PubChem CID 91166844) has the molecular formula C25H36ClNO7S and a molecular weight of 530.08 g/mol. Its IUPAC name is (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.

Molecular Properties

• Compound Name: (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
• PubChem CID: 91166844
• Molecular Formula: C25H36ClNO7S
• Molecular Weight: 530.08 g/mol
• Exact Mass: 529.19
• IUPAC Name: (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(Cl)COC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C25H36ClNO7S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-32-10-14(2)22(30)15(3)23(31)24(5,6)19(28)9-21(29)33-18/h7,11,14-15,18-20,22,28,30H,8-10,12H2,1-6H3/t14-,15+,18-,19-,20-,22-,25+/m0/s1
• InChIKey: FOCTUEUYEJKZIU-PHJKYEPVSA-N
• XLogP: 3.50
• TPSA: 118.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.08
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The IUPAC name of (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione (CID 91166844) is (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione.

What is the SMILES notation for (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The canonical SMILES for (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(Cl)COC[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,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

The InChIKey is FOCTUEUYEJKZIU-PHJKYEPVSA-N. The full InChI is InChI=1S/C25H36ClNO7S/c1-13(7-17-11-35-16(4)27-17)18-8-20-25(26,34-20)12-32-10-14(2)22(30)15(3)23(31)24(5,6)19(28)9-21(29)33-18/h7,11,14-15,18-20,22,28,30H,8-10,12H2,1-6H3/t14-,15+,18-,19-,20-,22-,25+/m0/s1.

What are the key properties of (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione?

(1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione has a molecular weight of 530.08 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6S,7R,10S,14S,16S)-1-chloro-6,10-dihydroxy-5,7,9,9-tetramethyl-14-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-3,13,17-trioxabicyclo[14.1.0]heptadecane-8,12-dione is sourced from PubChem (CID 91166844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).