(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione

C27H43IN2O5S — CID 66837244

About (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione

(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione (PubChem CID 66837244) has the molecular formula C27H43IN2O5S and a molecular weight of 634.62 g/mol. Its IUPAC name is (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
• PubChem CID: 66837244
• Molecular Formula: C27H43IN2O5S
• Molecular Weight: 634.62 g/mol
• Exact Mass: 634.19
• IUPAC Name: (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione
• SMILES: C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@](C)(I)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1
• InChI: InChI=1S/C27H43IN2O5S/c1-15-9-8-10-27(7,28)22(32)12-20(16(2)11-19-14-36-18(4)29-19)30-23(33)13-21(31)26(5,6)25(35)17(3)24(15)34/h11,14-15,17,20-22,24,31-32,34H,8-10,12-13H2,1-7H3,(H,30,33)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
• InChIKey: IDRSUJGKBUKXEU-PVYNADRNSA-N
• XLogP: 4.45
• TPSA: 119.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?

The IUPAC name of (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione (CID 66837244) is (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione.

What is the SMILES notation for (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?

The canonical SMILES for (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione is C/C(=C\c1csc(C)n1)[C@@H]1C[C@H](O)[C@](C)(I)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1.

What is the InChIKey of (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?

The InChIKey is IDRSUJGKBUKXEU-PVYNADRNSA-N. The full InChI is InChI=1S/C27H43IN2O5S/c1-15-9-8-10-27(7,28)22(32)12-20(16(2)11-19-14-36-18(4)29-19)30-23(33)13-21(31)26(5,6)25(35)17(3)24(15)34/h11,14-15,17,20-22,24,31-32,34H,8-10,12-13H2,1-7H3,(H,30,33)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1.

What are the key properties of (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione?

(4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione has a molecular weight of 634.62 g/mol, XLogP of 4.45, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13R,14S,16S)-4,8,14-trihydroxy-13-iodo-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-azacyclohexadecane-2,6-dione is sourced from PubChem (CID 66837244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).