tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C86H123NO13Si3 — CID 160966438

About tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 160966438) has the molecular formula C86H123NO13Si3 and a molecular weight of 1463.18 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 160966438
• Molecular Formula: C86H123NO13Si3
• Molecular Weight: 1463.18 g/mol
• Exact Mass: 1461.83
• IUPAC Name: tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: C=C1CC2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5O[C@H](CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)CC3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C
• InChI: InChI=1S/C86H123NO13Si3/c1-19-101(20-2,21-3)98-64-43-42-61-49-57(5)71(90-61)46-44-62-48-56(4)58(6)74(91-62)54-75-70(59(7)73(93-75)53-65-55-87(86(17,18)96-65)82(89)97-83(8,9)10)51-60(88)50-63-45-47-72-77(92-63)81(100-103(85(14,15)16,68-38-30-24-31-39-68)69-40-32-25-33-41-69)80-79(94-72)78(76(52-64)95-80)99-102(84(11,12)13,66-34-26-22-27-35-66)67-36-28-23-29-37-67/h22-43,56,59,61-65,70-81H,5-6,19-21,44-55H2,1-4,7-18H3/b43-42+/t56-,59-,61?,62+,63-,64?,65+,70?,71?,72+,73-,74?,75+,76-,77+,78+,79+,80-,81+/m1/s1
• InChIKey: CKQAVUPWGRYSTE-KCHNTNPCSA-N
• XLogP: 15.67
• TPSA: 138.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.18
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 160966438) is tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=C1CC2/C=C/C(O[Si](CC)(CC)CC)C[C@H]3O[C@H]4[C@@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)[C@H]5O[C@H](CC[C@@H]5O[C@H]4[C@H]3O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)CC(=O)CC3[C@H](CC4O[C@@H](CCC1O2)C[C@@H](C)C4=C)O[C@H](C[C@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)[C@@H]3C.

What is the InChIKey of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is CKQAVUPWGRYSTE-KCHNTNPCSA-N. The full InChI is InChI=1S/C86H123NO13Si3/c1-19-101(20-2,21-3)98-64-43-42-61-49-57(5)71(90-61)46-44-62-48-56(4)58(6)74(91-62)54-75-70(59(7)73(93-75)53-65-55-87(86(17,18)96-65)82(89)97-83(8,9)10)51-60(88)50-63-45-47-72-77(92-63)81(100-103(85(14,15)16,68-38-30-24-31-39-68)69-40-32-25-33-41-69)80-79(94-72)78(76(52-64)95-80)99-102(84(11,12)13,66-34-26-22-27-35-66)67-36-28-23-29-37-67/h22-43,56,59,61-65,70-81H,5-6,19-21,44-55H2,1-4,7-18H3/b43-42+/t56-,59-,61?,62+,63-,64?,65+,70?,71?,72+,73-,74?,75+,76-,77+,78+,79+,80-,81+/m1/s1.

What are the key properties of tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 1463.18 g/mol, XLogP of 15.67, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-[[(1S,2S,3R,4R,5S,6R,9E,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-29-oxo-8-triethylsilyloxy-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-en-25-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 160966438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).