(5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid

C58H90N2O9Si — CID 10748496

About (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid

(5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid (PubChem CID 10748496) has the molecular formula C58H90N2O9Si and a molecular weight of 987.45 g/mol. Its IUPAC name is (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid.

Molecular Properties

• Compound Name: (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid
• PubChem CID: 10748496
• Molecular Formula: C58H90N2O9Si
• Molecular Weight: 987.45 g/mol
• Exact Mass: 986.64
• IUPAC Name: (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid
• SMILES: CCC[C@@H](C/C=C\C/C=C\CCCC(=O)O)N(CCOC(=O)CCC/C=C\C/C=C\C[C@H](CCC)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H90N2O9Si/c1-12-34-48(36-26-20-16-14-18-22-32-42-52(61)62)59(54(64)68-56(3,4)5)44-46-66-53(63)43-33-23-19-15-17-21-27-37-49(35-13-2)60(55(65)69-57(6,7)8)45-47-67-70(58(9,10)11,50-38-28-24-29-39-50)51-40-30-25-31-41-51/h14-15,18-21,24-31,38-41,48-49H,12-13,16-17,22-23,32-37,42-47H2,1-11H3,(H,61,62)/b18-14-,19-15-,26-20-,27-21-/t48-,49-/m0/s1
• InChIKey: DSCAPSXXQUEIIM-ZAODRKPMSA-N
• XLogP: 13.13
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.45
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid?

The IUPAC name of (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid (CID 10748496) is (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid.

What is the SMILES notation for (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid?

The canonical SMILES for (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid is CCC[C@@H](C/C=C\C/C=C\CCCC(=O)O)N(CCOC(=O)CCC/C=C\C/C=C\C[C@H](CCC)N(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid?

The InChIKey is DSCAPSXXQUEIIM-ZAODRKPMSA-N. The full InChI is InChI=1S/C58H90N2O9Si/c1-12-34-48(36-26-20-16-14-18-22-32-42-52(61)62)59(54(64)68-56(3,4)5)44-46-66-53(63)43-33-23-19-15-17-21-27-37-49(35-13-2)60(55(65)69-57(6,7)8)45-47-67-70(58(9,10)11,50-38-28-24-29-39-50)51-40-30-25-31-41-51/h14-15,18-21,24-31,38-41,48-49H,12-13,16-17,22-23,32-37,42-47H2,1-11H3,(H,61,62)/b18-14-,19-15-,26-20-,27-21-/t48-,49-/m0/s1.

What are the key properties of (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid?

(5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid has a molecular weight of 987.45 g/mol, XLogP of 13.13, 31 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11S)-11-[2-[(5Z,8Z,11S)-11-[2-[tert-butyl(diphenyl)silyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoyl]oxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]tetradeca-5,8-dienoic acid is sourced from PubChem (CID 10748496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).