[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate

C122H246N4O15Si4 — CID 171814456

About [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate

[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate (PubChem CID 171814456) has the molecular formula C122H246N4O15Si4 and a molecular weight of 2121.67 g/mol. Its IUPAC name is [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate.

Molecular Properties

• Compound Name: [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate
• PubChem CID: 171814456
• Molecular Formula: C122H246N4O15Si4
• Molecular Weight: 2121.67 g/mol
• Exact Mass: 2119.77
• IUPAC Name: [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate
• SMILES: CCCCCCCCCCC(=O)OCCCCC(CN(CCCCNC(=O)CC(C)(O)CC(=O)NCCCCN(CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCOC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C122H246N4O15Si4/c1-28-34-40-46-52-54-60-70-90-114(129)134-96-80-72-88-110(140-144(24,25)120(13,14)15)104-125(102-108(138-142(20,21)118(7,8)9)86-68-62-78-98-136-116(131)106(82-64-56-48-42-36-30-3)83-65-57-49-43-37-31-4)94-76-74-92-123-112(127)100-122(19,133)101-113(128)124-93-75-77-95-126(105-111(141-145(26,27)121(16,17)18)89-73-81-97-135-115(130)91-71-61-55-53-47-41-35-29-2)103-109(139-143(22,23)119(10,11)12)87-69-63-79-99-137-117(132)107(84-66-58-50-44-38-32-5)85-67-59-51-45-39-33-6/h106-111,133H,28-105H2,1-27H3,(H,123,127)(H,124,128)
• InChIKey: KSJMMARESKFWTE-UHFFFAOYSA-N
• XLogP: 34.41
• TPSA: 227.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 100
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2121.67
LogP ≤ 5	34.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate?

The IUPAC name of [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate (CID 171814456) is [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate.

What is the SMILES notation for [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate?

The canonical SMILES for [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate is CCCCCCCCCCC(=O)OCCCCC(CN(CCCCNC(=O)CC(C)(O)CC(=O)NCCCCN(CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCOC(=O)CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)CC(CCCCCOC(=O)C(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate?

The InChIKey is KSJMMARESKFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H246N4O15Si4/c1-28-34-40-46-52-54-60-70-90-114(129)134-96-80-72-88-110(140-144(24,25)120(13,14)15)104-125(102-108(138-142(20,21)118(7,8)9)86-68-62-78-98-136-116(131)106(82-64-56-48-42-36-30-3)83-65-57-49-43-37-31-4)94-76-74-92-123-112(127)100-122(19,133)101-113(128)124-93-75-77-95-126(105-111(141-145(26,27)121(16,17)18)89-73-81-97-135-115(130)91-71-61-55-53-47-41-35-29-2)103-109(139-143(22,23)119(10,11)12)87-69-63-79-99-137-117(132)107(84-66-58-50-44-38-32-5)85-67-59-51-45-39-33-6/h106-111,133H,28-105H2,1-27H3,(H,123,127)(H,124,128).

What are the key properties of [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate?

[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate has a molecular weight of 2121.67 g/mol, XLogP of 34.41, 100 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[5-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]butylamino]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate is sourced from PubChem (CID 171814456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).