[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate

C69H132N2O9 — CID 176885045

IUPAC[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OCCCCCN1CC(OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)(CCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C69H132N2O9/c1-8-13-18-23-28-29-30-34-42-51-65(72)76-58-48-39-46-56-71-61-63(78-66(73)53-57-70(6)7)60-64(71)68(75)77-59-47-38-31-35-43-52-67(74)80-69(54-44-36-26-21-16-11-4,55-45-37-27-22-17-12-5)79-62(49-40-32-24-19-14-9-2)50-41-33-25-20-15-10-3/h62-64H,8-61H2,1-7H3/t63?,64-/m0/s1
InChIKeyBZZGKCPBHONJFX-DKTRMEIRSA-N
MW1133.82 g/mol
LogP19.07
Rot. Bonds60

About [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate

[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate (PubChem CID 176885045) has the molecular formula C69H132N2O9 and a molecular weight of 1133.82 g/mol. Its IUPAC name is [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
PubChem CID176885045
Molecular FormulaC69H132N2O9
Molecular Weight1133.82 g/mol
Exact Mass1132.99
IUPAC Name[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCC(=O)OCCCCCN1CC(OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)(CCCCCCCC)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C69H132N2O9/c1-8-13-18-23-28-29-30-34-42-51-65(72)76-58-48-39-46-56-71-61-63(78-66(73)53-57-70(6)7)60-64(71)68(75)77-59-47-38-31-35-43-52-67(74)80-69(54-44-36-26-21-16-11-4,55-45-37-27-22-17-12-5)79-62(49-40-32-24-19-14-9-2)50-41-33-25-20-15-10-3/h62-64H,8-61H2,1-7H3/t63?,64-/m0/s1
InChIKeyBZZGKCPBHONJFX-DKTRMEIRSA-N
XLogP19.07
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds60
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.82
LogP ≤ 519.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176885092
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
(8-heptadecan-9-yloxy-8-hydroxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-tridecan-3-yloxyhexyl)pyrrolidine-2-carboxylate
CID 169203594
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[5,5-dimethyl-6-[methyl(tridecan-3-yl)amino]-6-oxohexyl]pyrrolidine-2-carboxylate
CID 171562624
(8-heptadecan-9-yloxy-8-oxooctyl) (4S)-4-[3-(dimethylamino)propylamino]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 174288851
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700

Frequently Asked Questions

What is the IUPAC name of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate?
The IUPAC name of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate (CID 176885045) is [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate is CCCCCCCCCCCC(=O)OCCCCCN1CC(OC(=O)CCN(C)C)C[C@H]1C(=O)OCCCCCCCC(=O)OC(CCCCCCCC)(CCCCCCCC)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate?
The InChIKey is BZZGKCPBHONJFX-DKTRMEIRSA-N. The full InChI is InChI=1S/C69H132N2O9/c1-8-13-18-23-28-29-30-34-42-51-65(72)76-58-48-39-46-56-71-61-63(78-66(73)53-57-70(6)7)60-64(71)68(75)77-59-47-38-31-35-43-52-67(74)80-69(54-44-36-26-21-16-11-4,55-45-37-27-22-17-12-5)79-62(49-40-32-24-19-14-9-2)50-41-33-25-20-15-10-3/h62-64H,8-61H2,1-7H3/t63?,64-/m0/s1.
What are the key properties of [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate?
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate has a molecular weight of 1133.82 g/mol, XLogP of 19.07, 60 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-(5-dodecanoyloxypentyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176885045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).