(4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one

C55H95NO8Si3 — CID 10920162

About (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one (PubChem CID 10920162) has the molecular formula C55H95NO8Si3 and a molecular weight of 982.62 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
• PubChem CID: 10920162
• Molecular Formula: C55H95NO8Si3
• Molecular Weight: 982.62 g/mol
• Exact Mass: 981.64
• IUPAC Name: (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one
• SMILES: CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@@H](/C=C/C=C/C[C@@H](C/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O[Si](C)(C)C(C)(C)C)CC(=O)O1
• InChI: InChI=1S/C55H95NO8Si3/c1-17-48-33-27-35-50(64-67(41(5)6,42(7)8)43(9)10)44(11)51(63-66(18-2,19-3)20-4)38-46(39-53(58)61-48)31-25-22-26-32-49(62-65(15,16)55(12,13)14)34-28-36-52(57)56-47(40-60-54(56)59)37-45-29-23-21-24-30-45/h21-26,28-31,36,41-44,46-51H,17-20,27,32-35,37-40H2,1-16H3/b26-22+,31-25+,36-28+/t44-,46+,47-,48+,49-,50+,51-/m0/s1
• InChIKey: VEPDOWIFKJPGRE-KEYPVDDISA-N
• XLogP: 14.90
• TPSA: 100.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.62
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one (CID 10920162) is (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one is CC[C@@H]1CCC[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)[C@@H](O[Si](CC)(CC)CC)C[C@@H](/C=C/C=C/C[C@@H](C/C=C/C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)O[Si](C)(C)C(C)(C)C)CC(=O)O1.

What is the InChIKey of (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?

The InChIKey is VEPDOWIFKJPGRE-KEYPVDDISA-N. The full InChI is InChI=1S/C55H95NO8Si3/c1-17-48-33-27-35-50(64-67(41(5)6,42(7)8)43(9)10)44(11)51(63-66(18-2,19-3)20-4)38-46(39-53(58)61-48)31-25-22-26-32-49(62-65(15,16)55(12,13)14)34-28-36-52(57)56-47(40-60-54(56)59)37-45-29-23-21-24-30-45/h21-26,28-31,36,41-44,46-51H,17-20,27,32-35,37-40H2,1-16H3/b26-22+,31-25+,36-28+/t44-,46+,47-,48+,49-,50+,51-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one has a molecular weight of 982.62 g/mol, XLogP of 14.90, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2E,5S,7E,9E)-5-[tert-butyl(dimethyl)silyl]oxy-10-[(4R,6S,7S,8R,12R)-12-ethyl-7-methyl-2-oxo-6-triethylsilyloxy-8-tri(propan-2-yl)silyloxy-oxacyclododec-4-yl]deca-2,7,9-trienoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10920162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).