S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate

C67H108O7SSi4 — CID 11722233

About S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate

S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate (PubChem CID 11722233) has the molecular formula C67H108O7SSi4 and a molecular weight of 1170.00 g/mol. Its IUPAC name is S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate.

Molecular Properties

• Compound Name: S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate
• PubChem CID: 11722233
• Molecular Formula: C67H108O7SSi4
• Molecular Weight: 1170.00 g/mol
• Exact Mass: 1168.69
• IUPAC Name: S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate
• SMILES: CCSC(=O)[C@H](CC)[C@H](/C=C/[C@@](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(O[Si](CC)(CC)CC)[C@@H](C[C@H](C#C/C=C\C1CCCCC1)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)O[Si](CC)(CC)CC
• InChI: InChI=1S/C67H108O7SSi4/c1-18-61(64(68)75-19-2)62(73-77(20-3,21-4)22-5)49-50-67(74-78(23-6,24-7)25-8,51-52-71-79(66(12,13)14,59-41-31-27-32-42-59)60-43-33-28-34-44-60)63(70-54-56-45-47-57(69-15)48-46-56)53-58(72-76(16,17)65(9,10)11)40-36-35-39-55-37-29-26-30-38-55/h27-28,31-35,39,41-50,55,58,61-63H,18-26,29-30,37-38,51-54H2,1-17H3/b39-35-,50-49+/t58-,61+,62-,63+,67-/m0/s1
• InChIKey: NFHVKHLRRWFCQN-ODIMFILXSA-N
• XLogP: 17.48
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.00
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate?

The IUPAC name of S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate (CID 11722233) is S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate.

What is the SMILES notation for S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate?

The canonical SMILES for S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate is CCSC(=O)[C@H](CC)[C@H](/C=C/[C@@](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)(O[Si](CC)(CC)CC)[C@@H](C[C@H](C#C/C=C\C1CCCCC1)O[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1)O[Si](CC)(CC)CC.

What is the InChIKey of S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate?

The InChIKey is NFHVKHLRRWFCQN-ODIMFILXSA-N. The full InChI is InChI=1S/C67H108O7SSi4/c1-18-61(64(68)75-19-2)62(73-77(20-3,21-4)22-5)49-50-67(74-78(23-6,24-7)25-8,51-52-71-79(66(12,13)14,59-41-31-27-32-42-59)60-43-33-28-34-44-60)63(70-54-56-45-47-57(69-15)48-46-56)53-58(72-76(16,17)65(9,10)11)40-36-35-39-55-37-29-26-30-38-55/h27-28,31-35,39,41-50,55,58,61-63H,18-26,29-30,37-38,51-54H2,1-17H3/b39-35-,50-49+/t58-,61+,62-,63+,67-/m0/s1.

What are the key properties of S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate?

S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate has a molecular weight of 1170.00 g/mol, XLogP of 17.48, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl (2R,3S,4E,6R,7R,9R,12Z)-9-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-13-cyclohexyl-2-ethyl-7-[(4-methoxyphenyl)methoxy]-3,6-bis(triethylsilyloxy)trideca-4,12-dien-10-ynethioate is sourced from PubChem (CID 11722233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).