(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one

C53H81NO7Si3 — CID 11083538

IUPAC(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](C[C@@H](O)C#CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C53H81NO7Si3/c1-12-62(13-2,14-3)60-49(40-46(55)33-25-18-19-30-38-59-64(53(9,10)11,47-34-26-21-27-35-47)48-36-28-22-29-37-48)42(7)50(61-63(15-4,16-5)17-6)43(8)51(56)54-45(41-58-52(54)57)39-44-31-23-20-24-32-44/h20-24,26-29,31-32,34-37,42-43,45-46,49-50,55H,12-19,30,38-41H2,1-11H3/t42-,43+,45+,46+,49-,50-/m1/s1
InChIKeyMVTRMFPRAIMNIM-UKYRSTDJSA-N
MW928.49 g/mol
LogP11.13
Rot. Bonds25

About (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one (PubChem CID 11083538) has the molecular formula C53H81NO7Si3 and a molecular weight of 928.49 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one
PubChem CID11083538
Molecular FormulaC53H81NO7Si3
Molecular Weight928.49 g/mol
Exact Mass927.53
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one
SMILESCC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](C[C@@H](O)C#CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C53H81NO7Si3/c1-12-62(13-2,14-3)60-49(40-46(55)33-25-18-19-30-38-59-64(53(9,10)11,47-34-26-21-27-35-47)48-36-28-22-29-37-48)42(7)50(61-63(15-4,16-5)17-6)43(8)51(56)54-45(41-58-52(54)57)39-44-31-23-20-24-32-44/h20-24,26-29,31-32,34-37,42-43,45-46,49-50,55H,12-19,30,38-41H2,1-11H3/t42-,43+,45+,46+,49-,50-/m1/s1
InChIKeyMVTRMFPRAIMNIM-UKYRSTDJSA-N
XLogP11.13
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.49
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one (CID 11083538) is (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one is CC[Si](CC)(CC)O[C@H]([C@H](C)[C@@H](C[C@@H](O)C#CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](CC)(CC)CC)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one?
The InChIKey is MVTRMFPRAIMNIM-UKYRSTDJSA-N. The full InChI is InChI=1S/C53H81NO7Si3/c1-12-62(13-2,14-3)60-49(40-46(55)33-25-18-19-30-38-59-64(53(9,10)11,47-34-26-21-27-35-47)48-36-28-22-29-37-48)42(7)50(61-63(15-4,16-5)17-6)43(8)51(56)54-45(41-58-52(54)57)39-44-31-23-20-24-32-44/h20-24,26-29,31-32,34-37,42-43,45-46,49-50,55H,12-19,30,38-41H2,1-11H3/t42-,43+,45+,46+,49-,50-/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one has a molecular weight of 928.49 g/mol, XLogP of 11.13, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4R,5R,7R)-13-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-2,4-dimethyl-3,5-bis(triethylsilyloxy)tridec-8-ynoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11083538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).