(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide

C38H53N3O7Si — CID 11342940

About (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide

(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide (PubChem CID 11342940) has the molecular formula C38H53N3O7Si and a molecular weight of 691.94 g/mol. Its IUPAC name is (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide.

Molecular Properties

• Compound Name: (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide
• PubChem CID: 11342940
• Molecular Formula: C38H53N3O7Si
• Molecular Weight: 691.94 g/mol
• Exact Mass: 691.37
• IUPAC Name: (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide
• SMILES: C=C1C[C@H]2C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@@H]([C@H](OCc3ccc(OC)cc3)C(=O)N=[N+]=[N-])C/C(C)=C/[C@@H](C1)O2
• InChI: InChI=1S/C38H53N3O7Si/c1-26-12-10-15-35(42)47-34(36(37(43)40-41-39)45-25-29-16-18-30(44-7)19-17-29)24-28(3)23-33-22-27(2)21-31(46-33)13-11-14-32(20-26)48-49(8,9)38(4,5)6/h10-12,14-19,23,31-34,36H,2,13,20-22,24-25H2,1,3-9H3/b14-11+,15-10+,26-12-,28-23+/t31-,32+,33-,34-,36+/m1/s1
• InChIKey: AGAMXAQVLPCVCL-WVMNBBNJSA-N
• XLogP: 9.01
• TPSA: 129.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.94
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide?

The IUPAC name of (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide (CID 11342940) is (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide.

What is the SMILES notation for (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide?

The canonical SMILES for (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide is C=C1C[C@H]2C/C=C/[C@H](O[Si](C)(C)C(C)(C)C)C/C(C)=C\C=C\C(=O)O[C@@H]([C@H](OCc3ccc(OC)cc3)C(=O)N=[N+]=[N-])C/C(C)=C/[C@@H](C1)O2.

What is the InChIKey of (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide?

The InChIKey is AGAMXAQVLPCVCL-WVMNBBNJSA-N. The full InChI is InChI=1S/C38H53N3O7Si/c1-26-12-10-15-35(42)47-34(36(37(43)40-41-39)45-25-29-16-18-30(44-7)19-17-29)24-28(3)23-33-22-27(2)21-31(46-33)13-11-14-32(20-26)48-49(8,9)38(4,5)6/h10-12,14-19,23,31-34,36H,2,13,20-22,24-25H2,1,3-9H3/b14-11+,15-10+,26-12-,28-23+/t31-,32+,33-,34-,36+/m1/s1.

What are the key properties of (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide?

(2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide has a molecular weight of 691.94 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,2E,5R,8E,10Z,13R,14E,17R)-13-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethyl-19-methylidene-7-oxo-6,21-dioxabicyclo[15.3.1]henicosa-2,8,10,14-tetraen-5-yl]-2-[(4-methoxyphenyl)methoxy]acetyl azide is sourced from PubChem (CID 11342940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).