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

C27H43NO4S — CID 118476388

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

(4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (PubChem CID 118476388) has the molecular formula C27H43NO4S and a molecular weight of 477.71 g/mol. Its IUPAC name is (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• PubChem CID: 118476388
• Molecular Formula: C27H43NO4S
• Molecular Weight: 477.71 g/mol
• Exact Mass: 477.29
• IUPAC Name: (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)C1CCCCCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C27H43NO4S/c1-17-12-10-8-9-11-13-23(18(2)14-22-16-33-21(5)28-22)32-25(30)15-24(29)27(6,7)26(31)20(4)19(17)3/h14,16-17,19-20,23-24,29H,8-13,15H2,1-7H3/b18-14+/t17-,19-,20+,23?,24-/m0/s1
• InChIKey: AGBNOBCKWHEKQU-NDOKQUBVSA-N
• XLogP: 6.38
• 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	477.71
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (CID 118476388) is (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione.

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

The canonical SMILES for (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is C/C(=C\c1csc(C)n1)C1CCCCCC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

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

The InChIKey is AGBNOBCKWHEKQU-NDOKQUBVSA-N. The full InChI is InChI=1S/C27H43NO4S/c1-17-12-10-8-9-11-13-23(18(2)14-22-16-33-21(5)28-22)32-25(30)15-24(29)27(6,7)26(31)20(4)19(17)3/h14,16-17,19-20,23-24,29H,8-13,15H2,1-7H3/b18-14+/t17-,19-,20+,23?,24-/m0/s1.

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

(4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione has a molecular weight of 477.71 g/mol, XLogP of 6.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S)-4-hydroxy-5,5,7,8,9-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is sourced from PubChem (CID 118476388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).