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

C30H46N4O5S — CID 135271235

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

(4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 135271235) has the molecular formula C30H46N4O5S and a molecular weight of 574.79 g/mol. Its IUPAC name is (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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: (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
• PubChem CID: 135271235
• Molecular Formula: C30H46N4O5S
• Molecular Weight: 574.79 g/mol
• Exact Mass: 574.32
• IUPAC Name: (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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)C[C@H](O)C(C)(C)C(=O)[C@@H](CCCCN=[N+]=[N-])[C@@H](O)[C@@H](C)CCC1
• InChI: InChI=1S/C30H46N4O5S/c1-19-10-9-11-20(2)28(37)24(12-7-8-15-32-34-31)29(38)30(5,6)26(35)17-27(36)39-25(14-13-19)21(3)16-23-18-40-22(4)33-23/h13,16,18,20,24-26,28,35,37H,7-12,14-15,17H2,1-6H3/b19-13-,21-16+/t20-,24-,25-,26-,28-/m0/s1
• InChIKey: UHXJEGHGVGPVEX-PUTUXVQGSA-N
• XLogP: 6.73
• TPSA: 145.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.79
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (CID 135271235) is (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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)C[C@H](O)C(C)(C)C(=O)[C@@H](CCCCN=[N+]=[N-])[C@@H](O)[C@@H](C)CCC1.

What is the InChIKey of (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 UHXJEGHGVGPVEX-PUTUXVQGSA-N. The full InChI is InChI=1S/C30H46N4O5S/c1-19-10-9-11-20(2)28(37)24(12-7-8-15-32-34-31)29(38)30(5,6)26(35)17-27(36)39-25(14-13-19)21(3)16-23-18-40-22(4)33-23/h13,16,18,20,24-26,28,35,37H,7-12,14-15,17H2,1-6H3/b19-13-,21-16+/t20-,24-,25-,26-,28-/m0/s1.

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

(4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 574.79 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,13Z,16S)-7-(4-azidobutyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-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 135271235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).