heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate

C53H97N3O7 — CID 174140445

IUPACheptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CC(OC(=O)CCn2ccnc2)CC1COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H97N3O7/c1-4-7-10-13-16-17-18-24-32-43-61-51(57)35-29-25-30-39-56-45-50(63-53(59)37-40-55-41-38-54-47-55)44-48(56)46-60-42-31-23-19-22-28-36-52(58)62-49(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h38,41,47-50H,4-37,39-40,42-46H2,1-3H3
InChIKeyHCSZBKDOYLYFGF-UHFFFAOYSA-N
MW888.37 g/mol
LogP13.66
Rot. Bonds45

About heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate

heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate (PubChem CID 174140445) has the molecular formula C53H97N3O7 and a molecular weight of 888.37 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
PubChem CID174140445
Molecular FormulaC53H97N3O7
Molecular Weight888.37 g/mol
Exact Mass887.73
IUPAC Nameheptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN1CC(OC(=O)CCn2ccnc2)CC1COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C53H97N3O7/c1-4-7-10-13-16-17-18-24-32-43-61-51(57)35-29-25-30-39-56-45-50(63-53(59)37-40-55-41-38-54-47-55)44-48(56)46-60-42-31-23-19-22-28-36-52(58)62-49(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h38,41,47-50H,4-37,39-40,42-46H2,1-3H3
InChIKeyHCSZBKDOYLYFGF-UHFFFAOYSA-N
XLogP13.66
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.37
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(8-heptadecan-9-yloxy-8-oxooctyl) (2S)-4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203700
heptadecan-9-yl 8-[[(4S)-4-[4-(4-methylpiperazin-1-yl)butanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate
CID 170285211
4-pentylnonyl 8-[(4S)-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]-4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propanoyloxy]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174313573
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
4-pentylnonyl 8-[(4S)-4-[4-[5-(dimethylamino)cyclohepten-1-yl]butanoyloxy]-2-[(8-heptadecan-9-yloxy-8-oxooctoxy)methyl]pyrrolidin-1-yl]-2,2-dimethyloctanoate
CID 174305854
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
[2-[(3S)-1-[3-[(3S,5R)-5-[(8-heptadecan-9-yloxy-8-oxooctoxy)-oxoazaniumyl]-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-3-yl]oxy-3-oxopropyl]pyrrolidin-3-yl]oxy-2-oxoethyl]-trimethylazanium
CID 171562677
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?
The IUPAC name of heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate (CID 174140445) is heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?
The canonical SMILES for heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate is CCCCCCCCCCCOC(=O)CCCCCN1CC(OC(=O)CCn2ccnc2)CC1COCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?
The InChIKey is HCSZBKDOYLYFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H97N3O7/c1-4-7-10-13-16-17-18-24-32-43-61-51(57)35-29-25-30-39-56-45-50(63-53(59)37-40-55-41-38-54-47-55)44-48(56)46-60-42-31-23-19-22-28-36-52(58)62-49(33-26-20-14-11-8-5-2)34-27-21-15-12-9-6-3/h38,41,47-50H,4-37,39-40,42-46H2,1-3H3.
What are the key properties of heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate?
heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate has a molecular weight of 888.37 g/mol, XLogP of 13.66, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[4-(3-imidazol-1-ylpropanoyloxy)-1-(6-oxo-6-undecoxyhexyl)pyrrolidin-2-yl]methoxy]octanoate is sourced from PubChem (CID 174140445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).