heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate

C111H222N4O16Si4 — CID 172557017

About heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate

heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate (PubChem CID 172557017) has the molecular formula C111H222N4O16Si4 and a molecular weight of 1981.35 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate.

Molecular Properties

• Compound Name: heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate
• PubChem CID: 172557017
• Molecular Formula: C111H222N4O16Si4
• Molecular Weight: 1981.35 g/mol
• Exact Mass: 1979.58
• IUPAC Name: heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate
• SMILES: CCCCCCCCCCCOC(=O)CCCC(CN(CCCC(=O)OCCN1CC(C)N(CCOC(=O)CCCCN(CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C111H222N4O16Si4/c1-30-37-40-43-46-47-48-51-63-82-122-103(117)76-64-71-101(131-135(28,29)111(19,20)21)90-113(89-98(128-132(22,23)108(10,11)12)68-55-52-56-75-107(121)127-97(66-53-49-44-41-38-31-2)67-54-50-45-42-39-32-3)79-65-77-104(118)124-84-81-115-86-93(8)114(85-94(115)9)80-83-123-102(116)74-61-62-78-112(87-99(129-133(24,25)109(13,14)15)69-57-59-72-105(119)125-91-95(33-4)34-5)88-100(130-134(26,27)110(16,17)18)70-58-60-73-106(120)126-92-96(35-6)36-7/h93-101H,30-92H2,1-29H3
• InChIKey: ZHMKCZVEHWHVHA-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 207.68 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 84
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1981.35
LogP ≤ 5	29.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate?

The IUPAC name of heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate (CID 172557017) is heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate.

What is the SMILES notation for heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate?

The canonical SMILES for heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate is CCCCCCCCCCCOC(=O)CCCC(CN(CCCC(=O)OCCN1CC(C)N(CCOC(=O)CCCCN(CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC(CCCCC(=O)OCC(CC)CC)O[Si](C)(C)C(C)(C)C)CC1C)CC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate?

The InChIKey is ZHMKCZVEHWHVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H222N4O16Si4/c1-30-37-40-43-46-47-48-51-63-82-122-103(117)76-64-71-101(131-135(28,29)111(19,20)21)90-113(89-98(128-132(22,23)108(10,11)12)68-55-52-56-75-107(121)127-97(66-53-49-44-41-38-31-2)67-54-50-45-42-39-32-3)79-65-77-104(118)124-84-81-115-86-93(8)114(85-94(115)9)80-83-123-102(116)74-61-62-78-112(87-99(129-133(24,25)109(13,14)15)69-57-59-72-105(119)125-91-95(33-4)34-5)88-100(130-134(26,27)110(16,17)18)70-58-60-73-106(120)126-92-96(35-6)36-7/h93-101H,30-92H2,1-29H3.

What are the key properties of heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate?

heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate has a molecular weight of 1981.35 g/mol, XLogP of 29.27, 84 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for heptadecan-9-yl 8-[[4-[2-[4-[2-[5-[bis[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-ethylbutoxy)-7-oxoheptyl]amino]pentanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-4-oxobutyl]-[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]amino]-7-[tert-butyl(dimethyl)silyl]oxyoctanoate is sourced from PubChem (CID 172557017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).