(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

C46H85NO5Si3 — CID 57063705

About (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal

(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (PubChem CID 57063705) has the molecular formula C46H85NO5Si3 and a molecular weight of 816.45 g/mol. Its IUPAC name is (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.

Molecular Properties

• Compound Name: (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
• PubChem CID: 57063705
• Molecular Formula: C46H85NO5Si3
• Molecular Weight: 816.45 g/mol
• Exact Mass: 815.57
• IUPAC Name: (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
• SMILES: CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C46H85NO5Si3/c1-34(28-29-39(50-53(16,17)43(5,6)7)36(3)33-38-27-22-23-31-47-38)25-24-26-35(2)41(52-55(20,21)45(11,12)13)37(4)42(49)46(14,15)40(30-32-48)51-54(18,19)44(8,9)10/h22-23,27-28,31-33,35,37,39-41H,24-26,29-30H2,1-21H3/t35-,37+,39-,40-,41-/m0/s1
• InChIKey: AYZZXQCJXAXESC-GCKCWUSBSA-N
• XLogP: 13.62
• TPSA: 74.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.45
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The IUPAC name of (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal (CID 57063705) is (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal.

What is the SMILES notation for (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The canonical SMILES for (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is CC(=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1ccccn1)CCC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@H](CC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

The InChIKey is AYZZXQCJXAXESC-GCKCWUSBSA-N. The full InChI is InChI=1S/C46H85NO5Si3/c1-34(28-29-39(50-53(16,17)43(5,6)7)36(3)33-38-27-22-23-31-47-38)25-24-26-35(2)41(52-55(20,21)45(11,12)13)37(4)42(49)46(14,15)40(30-32-48)51-54(18,19)44(8,9)10/h22-23,27-28,31-33,35,37,39-41H,24-26,29-30H2,1-21H3/t35-,37+,39-,40-,41-/m0/s1.

What are the key properties of (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal?

(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal has a molecular weight of 816.45 g/mol, XLogP of 13.62, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal is sourced from PubChem (CID 57063705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).