6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate

C97H167F3N4O27Si3 — CID 159021652

About 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate

6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate (PubChem CID 159021652) has the molecular formula C97H167F3N4O27Si3 and a molecular weight of 1962.66 g/mol. Its IUPAC name is 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate.

Molecular Properties

• Compound Name: 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate
• PubChem CID: 159021652
• Molecular Formula: C97H167F3N4O27Si3
• Molecular Weight: 1962.66 g/mol
• Exact Mass: 1961.11
• IUPAC Name: 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate
• SMILES: C=CC(=O)OCCOC(=O)NCC1(C)CC(CC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NCC2(C)CC(CC(=O)OCC(C)(CCCC(F)(F)F)COC(=O)CCC3(C)CC(NC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCC4(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C4)CC(C)(C)C3)CC(C)(C)C2)CC(C)(C)C1
• InChI: InChI=1S/C97H167F3N4O27Si3/c1-23-76(105)121-46-48-124-84(113)101-67-96(15)56-72(54-89(5,6)66-96)52-83(112)129-75(61-117-41-32-50-134(22,130-132(16,17)18)131-133(19,20)21)62-126-85(114)102-68-95(14)55-71(53-88(3,4)65-95)51-82(111)128-70-94(13,37-31-38-97(98,99)100)69-127-81(110)36-40-93(12)59-73(57-90(7,8)64-93)103-86(115)123-45-30-29-43-119-79(108)34-26-25-33-78(107)118-42-27-28-44-120-80(109)35-39-92(11)60-74(58-91(9,10)63-92)104-87(116)125-49-47-122-77(106)24-2/h23-24,71-75H,1-2,25-70H2,3-22H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116)
• InChIKey: QYKBOLUOAVDSTE-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 391.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 59
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.66
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate?

The IUPAC name of 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate (CID 159021652) is 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate.

What is the SMILES notation for 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate?

The canonical SMILES for 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate is C=CC(=O)OCCOC(=O)NCC1(C)CC(CC(=O)OC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)NCC2(C)CC(CC(=O)OCC(C)(CCCC(F)(F)F)COC(=O)CCC3(C)CC(NC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCC4(C)CC(NC(=O)OCCOC(=O)C=C)CC(C)(C)C4)CC(C)(C)C3)CC(C)(C)C2)CC(C)(C)C1.

What is the InChIKey of 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate?

The InChIKey is QYKBOLUOAVDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H167F3N4O27Si3/c1-23-76(105)121-46-48-124-84(113)101-67-96(15)56-72(54-89(5,6)66-96)52-83(112)129-75(61-117-41-32-50-134(22,130-132(16,17)18)131-133(19,20)21)62-126-85(114)102-68-95(14)55-71(53-88(3,4)65-95)51-82(111)128-70-94(13,37-31-38-97(98,99)100)69-127-81(110)36-40-93(12)59-73(57-90(7,8)64-93)103-86(115)123-45-30-29-43-119-79(108)34-26-25-33-78(107)118-42-27-28-44-120-80(109)35-39-92(11)60-74(58-91(9,10)63-92)104-87(116)125-49-47-122-77(106)24-2/h23-24,71-75H,1-2,25-70H2,3-22H3,(H,101,113)(H,102,114)(H,103,115)(H,104,116).

What are the key properties of 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate?

6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate has a molecular weight of 1962.66 g/mol, XLogP of 19.19, 59 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-O-[4-[[3,3,5-trimethyl-5-[3-oxo-3-[6,6,6-trifluoro-2-methyl-2-[[2-[3,3,5-trimethyl-5-[[[3-[3-[methyl-bis(trimethylsilyloxy)silyl]propoxy]-2-[2-[3,3,5-trimethyl-5-[(2-prop-2-enoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetyl]oxypropoxy]carbonylamino]methyl]cyclohexyl]acetyl]oxymethyl]hexoxy]propyl]cyclohexyl]carbamoyloxy]butyl] 1-O-[4-[3-[1,3,3-trimethyl-5-(2-prop-2-enoyloxyethoxycarbonylamino)cyclohexyl]propanoyloxy]butyl] hexanedioate is sourced from PubChem (CID 159021652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).