(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

C27H41NO4S — CID 177423867

About (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 177423867) has the molecular formula C27H41NO4S and a molecular weight of 475.70 g/mol. Its IUPAC name is (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

• Compound Name: (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 177423867
• Molecular Formula: C27H41NO4S
• Molecular Weight: 475.70 g/mol
• Exact Mass: 475.28
• IUPAC Name: (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• SMILES: C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCC1
• InChI: InChI=1S/C27H41NO4S/c1-17-9-8-10-18(2)25(30)20(4)26(31)27(6,7)14-13-24(29)32-23(12-11-17)19(3)15-22-16-33-21(5)28-22/h11,15-16,18,20,23,25,30H,8-10,12-14H2,1-7H3/b17-11-,19-15+/t18-,20+,23-,25?/m0/s1
• InChIKey: OFFMAOLMRZZNAE-ZDBLGEHISA-N
• XLogP: 6.30
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.70
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The IUPAC name of (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 177423867) is (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione.

What is the SMILES notation for (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The canonical SMILES for (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)CCC(C)(C)C(=O)[C@H](C)C(O)[C@@H](C)CCC1.

What is the InChIKey of (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

The InChIKey is OFFMAOLMRZZNAE-ZDBLGEHISA-N. The full InChI is InChI=1S/C27H41NO4S/c1-17-9-8-10-18(2)25(30)20(4)26(31)27(6,7)14-13-24(29)32-23(12-11-17)19(3)15-22-16-33-21(5)28-22/h11,15-16,18,20,23,25,30H,8-10,12-14H2,1-7H3/b17-11-,19-15+/t18-,20+,23-,25?/m0/s1.

What are the key properties of (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione?

(7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 475.70 g/mol, XLogP of 6.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9S,13Z,16S)-8-hydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 177423867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).