heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate

C81H160N2O10 — CID 172580376

IUPACheptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate
SMILESCCCCCCCCCCCC[C@@H](CN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCC(CCCC)[C@H](O)CN(CCCCCO)CCCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C81H160N2O10/c1-7-13-19-24-27-28-29-30-36-44-59-77(70-83(66-68-85)65-49-38-31-37-47-62-81(89)93-76(57-42-34-25-20-14-8-2)58-43-35-26-21-15-9-3)90-69-53-48-56-75(55-18-12-6)78(86)71-82(64-51-40-52-67-84)63-50-39-41-54-74(72-91-79(87)60-45-32-22-16-10-4)73-92-80(88)61-46-33-23-17-11-5/h74-78,84-86H,7-73H2,1-6H3/t75?,77-,78+/m0/s1
InChIKeyCEZNQEYZQDMFSQ-VAEDTSAGSA-N
MW1322.17 g/mol
LogP21.52
Rot. Bonds77

About heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate

heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate (PubChem CID 172580376) has the molecular formula C81H160N2O10 and a molecular weight of 1322.17 g/mol. Its IUPAC name is heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate
PubChem CID172580376
Molecular FormulaC81H160N2O10
Molecular Weight1322.17 g/mol
Exact Mass1321.21
IUPAC Nameheptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate
SMILESCCCCCCCCCCCC[C@@H](CN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCC(CCCC)[C@H](O)CN(CCCCCO)CCCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChIInChI=1S/C81H160N2O10/c1-7-13-19-24-27-28-29-30-36-44-59-77(70-83(66-68-85)65-49-38-31-37-47-62-81(89)93-76(57-42-34-25-20-14-8-2)58-43-35-26-21-15-9-3)90-69-53-48-56-75(55-18-12-6)78(86)71-82(64-51-40-52-67-84)63-50-39-41-54-74(72-91-79(87)60-45-32-22-16-10-4)73-92-80(88)61-46-33-23-17-11-5/h74-78,84-86H,7-73H2,1-6H3/t75?,77-,78+/m0/s1
InChIKeyCEZNQEYZQDMFSQ-VAEDTSAGSA-N
XLogP21.52
TPSA155.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds77
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001322.17
LogP ≤ 521.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824
[(6S)-7-[(3-butyl-2-hydroxyheptyl)-(4-hydroxybutyl)amino]-6-hydroxy-2-(octanoyloxymethyl)heptyl] octanoate
CID 171428804
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
heptyl 8-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(2-hydroxyethyl)amino]octanoate
CID 163297074
heptadecan-9-yl 8-[2-hydroxyethyl-(7-nonoxy-7-oxoheptyl)amino]octanoate
CID 163297077
nonyl 7-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]heptanoate
CID 163297080
pentadecan-7-yl 8-[4-hydroxybutyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 169189808
undecyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 163297075
heptadecan-9-yl 8-[2-hydroxyethyl-(7-oxo-7-undecoxyheptyl)amino]octanoate
CID 163297076
heptyl 8-[(6-heptadecan-9-yloxy-6-oxohexyl)-(2-hydroxyethyl)amino]octanoate
CID 155278365
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate?
The IUPAC name of heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate (CID 172580376) is heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate is CCCCCCCCCCCC[C@@H](CN(CCO)CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)OCCCCC(CCCC)[C@H](O)CN(CCCCCO)CCCCCC(COC(=O)CCCCCCC)COC(=O)CCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate?
The InChIKey is CEZNQEYZQDMFSQ-VAEDTSAGSA-N. The full InChI is InChI=1S/C81H160N2O10/c1-7-13-19-24-27-28-29-30-36-44-59-77(70-83(66-68-85)65-49-38-31-37-47-62-81(89)93-76(57-42-34-25-20-14-8-2)58-43-35-26-21-15-9-3)90-69-53-48-56-75(55-18-12-6)78(86)71-82(64-51-40-52-67-84)63-50-39-41-54-74(72-91-79(87)60-45-32-22-16-10-4)73-92-80(88)61-46-33-23-17-11-5/h74-78,84-86H,7-73H2,1-6H3/t75?,77-,78+/m0/s1.
What are the key properties of heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate?
heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate has a molecular weight of 1322.17 g/mol, XLogP of 21.52, 77 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[2-hydroxyethyl-[(2S)-2-[5-[(1S)-1-hydroxy-2-[5-hydroxypentyl-[7-octanoyloxy-6-(octanoyloxymethyl)heptyl]amino]ethyl]nonoxy]tetradecyl]amino]octanoate is sourced from PubChem (CID 172580376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).