heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate

C63H127NO8Si2 — CID 172557022

IUPACheptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(CN(CCCCC(=O)OC(C)(C)C)CC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C63H127NO8Si2/c1-17-20-23-26-29-30-31-34-42-52-68-58(65)50-43-47-57(72-74(15,16)63(10,11)12)54-64(51-41-40-49-60(67)70-61(4,5)6)53-56(71-73(13,14)62(7,8)9)46-38-35-39-48-59(66)69-55(44-36-32-27-24-21-18-2)45-37-33-28-25-22-19-3/h55-57H,17-54H2,1-16H3
InChIKeyJCLLYVIWSBSSPC-UHFFFAOYSA-N
MW1082.88 g/mol
LogP19.19
Rot. Bonds48

About heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate

heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate (PubChem CID 172557022) has the molecular formula C63H127NO8Si2 and a molecular weight of 1082.88 g/mol. Its IUPAC name is heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
PubChem CID172557022
Molecular FormulaC63H127NO8Si2
Molecular Weight1082.88 g/mol
Exact Mass1081.91
IUPAC Nameheptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCC(CN(CCCCC(=O)OC(C)(C)C)CC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C63H127NO8Si2/c1-17-20-23-26-29-30-31-34-42-52-68-58(65)50-43-47-57(72-74(15,16)63(10,11)12)54-64(51-41-40-49-60(67)70-61(4,5)6)53-56(71-73(13,14)62(7,8)9)46-38-35-39-48-59(66)69-55(44-36-32-27-24-21-18-2)45-37-33-28-25-22-19-3/h55-57H,17-54H2,1-16H3
InChIKeyJCLLYVIWSBSSPC-UHFFFAOYSA-N
XLogP19.19
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.88
LogP ≤ 519.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]amino]heptyl] 2-octyldecanoate
CID 171814727
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
[6-[tert-butyl(dimethyl)silyl]oxy-7-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[4-(methylamino)butyl]amino]heptyl] 2-octyldecanoate
CID 171814510
heptadecan-9-yl 8-[2-(8-bromooctanoyloxy)ethyl-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctyl]amino]octanoate
CID 146483772
[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[2-[[2-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]amino]butyl-methylamino]-2-oxoethyl]-methylamino]acetyl]-methylamino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate
CID 171814699
heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894567
[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
[6-[tert-butyl(dimethyl)silyl]oxy-7-[4-[[2-[[2-[4-[[2-[tert-butyl(dimethyl)silyl]oxy-5-dodecanoyloxypentyl]-[2-[tert-butyl(dimethyl)silyl]oxy-7-(2-octyldecanoyloxy)heptyl]amino]butylamino]-2-oxoethyl]-methylamino]acetyl]amino]butyl-[2-[tert-butyl(dimethyl)silyl]oxy-6-undecanoyloxyhexyl]amino]heptyl] 2-octyldecanoate
CID 171814531
tert-butyl N-[4-[bis[2-[tert-butyl(dimethyl)silyl]oxydecyl]amino]butyl]carbamate
CID 171814668
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-oxopentanoic acid
CID 171814495
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate
CID 59440032

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate (CID 172557022) is heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate is CCCCCCCCCCCOC(=O)CCCC(CN(CCCCC(=O)OC(C)(C)C)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 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate?
The InChIKey is JCLLYVIWSBSSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H127NO8Si2/c1-17-20-23-26-29-30-31-34-42-52-68-58(65)50-43-47-57(72-74(15,16)63(10,11)12)54-64(51-41-40-49-60(67)70-61(4,5)6)53-56(71-73(13,14)62(7,8)9)46-38-35-39-48-59(66)69-55(44-36-32-27-24-21-18-2)45-37-33-28-25-22-19-3/h55-57H,17-54H2,1-16H3.
What are the key properties of heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate?
heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate has a molecular weight of 1082.88 g/mol, XLogP of 19.19, 48 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 7-[tert-butyl(dimethyl)silyl]oxy-8-[[2-[tert-butyl(dimethyl)silyl]oxy-6-oxo-6-undecoxyhexyl]-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]amino]octanoate is sourced from PubChem (CID 172557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).