(2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione

C47H67NO12Si — CID 102481255

About (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione

(2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione (PubChem CID 102481255) has the molecular formula C47H67NO12Si and a molecular weight of 866.13 g/mol. Its IUPAC name is (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione.

Molecular Properties

• Compound Name: (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione
• PubChem CID: 102481255
• Molecular Formula: C47H67NO12Si
• Molecular Weight: 866.13 g/mol
• Exact Mass: 865.44
• IUPAC Name: (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione
• SMILES: COCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC(=O)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)C(C)(C)COCOCc1ccccc1)OC
• InChI: InChI=1S/C47H67NO12Si/c1-46(2,3)61(8,9)60-41(43(57-29-36-23-17-12-18-24-36)47(4,5)31-56-33-55-28-35-21-15-11-16-22-35)39(50)26-38(49)27-40(54-7)42(59-32-53-6)44(51)48-37(30-58-45(48)52)25-34-19-13-10-14-20-34/h10-24,37,39-43,50H,25-33H2,1-9H3/t37-,39+,40+,41+,42-,43+/m0/s1
• InChIKey: CCVYKUJWMARMKE-CGWZDWLGSA-N
• XLogP: 7.48
• TPSA: 148.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.13
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione?

The IUPAC name of (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione (CID 102481255) is (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione.

What is the SMILES notation for (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione?

The canonical SMILES for (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione is COCO[C@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@@H](CC(=O)C[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)C(C)(C)COCOCc1ccccc1)OC.

What is the InChIKey of (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione?

The InChIKey is CCVYKUJWMARMKE-CGWZDWLGSA-N. The full InChI is InChI=1S/C47H67NO12Si/c1-46(2,3)61(8,9)60-41(43(57-29-36-23-17-12-18-24-36)47(4,5)31-56-33-55-28-35-21-15-11-16-22-35)39(50)26-38(49)27-40(54-7)42(59-32-53-6)44(51)48-37(30-58-45(48)52)25-34-19-13-10-14-20-34/h10-24,37,39-43,50H,25-33H2,1-9H3/t37-,39+,40+,41+,42-,43+/m0/s1.

What are the key properties of (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione?

(2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione has a molecular weight of 866.13 g/mol, XLogP of 7.48, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,7R,8R,9S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-8-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-3-methoxy-2-(methoxymethoxy)-10,10-dimethyl-9-phenylmethoxy-11-(phenylmethoxymethoxy)undecane-1,5-dione is sourced from PubChem (CID 102481255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).