tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

C56H89NO7Si2 — CID 25180338

About tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25180338) has the molecular formula C56H89NO7Si2 and a molecular weight of 944.50 g/mol. Its IUPAC name is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 25180338
• Molecular Formula: C56H89NO7Si2
• Molecular Weight: 944.50 g/mol
• Exact Mass: 943.62
• IUPAC Name: tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CO[C@@H](C/C=C(/C)CO)C[C@@H](/C=C/C=C/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C56H89NO7Si2/c1-41(35-37-43(3)50(64-65(18,19)54(9,10)11)44(4)51-45(5)57(56(15,16)61-51)52(59)62-53(6,7)8)29-23-20-24-30-47(39-46(60-17)38-36-42(2)40-58)63-66(55(12,13)14,48-31-25-21-26-32-48)49-33-27-22-28-34-49/h20-37,43-47,50-51,58H,38-40H2,1-19H3/b23-20+,30-24+,37-35+,41-29+,42-36-/t43-,44+,45-,46+,47-,50-,51+/m1/s1
• InChIKey: MNHGYNDFKKTPLA-NDKAJVGSSA-N
• XLogP: 12.70
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.50
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate (CID 25180338) is tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is CO[C@@H](C/C=C(/C)CO)C[C@@H](/C=C/C=C/C=C(C)/C=C/[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is MNHGYNDFKKTPLA-NDKAJVGSSA-N. The full InChI is InChI=1S/C56H89NO7Si2/c1-41(35-37-43(3)50(64-65(18,19)54(9,10)11)44(4)51-45(5)57(56(15,16)61-51)52(59)62-53(6,7)8)29-23-20-24-30-47(39-46(60-17)38-36-42(2)40-58)63-66(55(12,13)14,48-31-25-21-26-32-48)49-33-27-22-28-34-49/h20-37,43-47,50-51,58H,38-40H2,1-19H3/b23-20+,30-24+,37-35+,41-29+,42-36-/t43-,44+,45-,46+,47-,50-,51+/m1/s1.

What are the key properties of tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 944.50 g/mol, XLogP of 12.70, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,5S)-5-[(2R,3R,4R,5E,7E,9E,11E,13S,15S,17Z)-3-[tert-butyl(dimethyl)silyl]oxy-13-[tert-butyl(diphenyl)silyl]oxy-19-hydroxy-15-methoxy-4,7,18-trimethylnonadeca-5,7,9,11,17-pentaen-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25180338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).