(4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione

C26H40N4O6S — CID 90992218

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

(4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (PubChem CID 90992218) has the molecular formula C26H40N4O6S and a molecular weight of 536.70 g/mol. Its IUPAC name is (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[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,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• PubChem CID: 90992218
• Molecular Formula: C26H40N4O6S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.27
• IUPAC Name: (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](N=[N+]=[N-])CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C26H40N4O6S/c1-14-8-7-9-19(29-30-27)20(31)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34/h10,13-14,16,19-22,24,31-32,34H,7-9,11-12H2,1-6H3/t14-,16+,19+,20+,21-,22-,24-/m0/s1
• InChIKey: FSUDOYJFIRRYPU-YKGHFLNASA-N
• XLogP: 4.36
• TPSA: 165.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[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,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione (CID 90992218) is (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[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,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[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,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is CC(=Cc1csc(C)n1)[C@@H]1C[C@@H](O)[C@H](N=[N+]=[N-])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 (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione?

The InChIKey is FSUDOYJFIRRYPU-YKGHFLNASA-N. The full InChI is InChI=1S/C26H40N4O6S/c1-14-8-7-9-19(29-30-27)20(31)11-21(15(2)10-18-13-37-17(4)28-18)36-23(33)12-22(32)26(5,6)25(35)16(3)24(14)34/h10,13-14,16,19-22,24,31-32,34H,7-9,11-12H2,1-6H3/t14-,16+,19+,20+,21-,22-,24-/m0/s1.

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

(4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione has a molecular weight of 536.70 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13R,14R,16S)-13-azido-4,8,14-trihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione is sourced from PubChem (CID 90992218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).