8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate

C62H115NO11 — CID 162764275

IUPAC8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCCC1
InChIInChI=1S/C62H115NO11/c1-5-9-13-17-21-29-40-56(41-30-22-18-14-10-6-2)73-60(66)46-35-27-25-33-44-58(64)70-52-55(54-72-62(68)69-51-39-50-63-48-37-38-49-63)53-71-59(65)45-34-26-28-36-47-61(67)74-57(42-31-23-19-15-11-7-3)43-32-24-20-16-12-8-4/h55-57H,5-54H2,1-4H3
InChIKeyYBYRENLNIGGVNF-UHFFFAOYSA-N
MW1050.60 g/mol
LogP16.84
Rot. Bonds54

About 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate

8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate (PubChem CID 162764275) has the molecular formula C62H115NO11 and a molecular weight of 1050.60 g/mol. Its IUPAC name is 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate.

Molecular Properties

Compound Name8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
PubChem CID162764275
Molecular FormulaC62H115NO11
Molecular Weight1050.60 g/mol
Exact Mass1049.85
IUPAC Name8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCCC1
InChIInChI=1S/C62H115NO11/c1-5-9-13-17-21-29-40-56(41-30-22-18-14-10-6-2)73-60(66)46-35-27-25-33-44-58(64)70-52-55(54-72-62(68)69-51-39-50-63-48-37-38-49-63)53-71-59(65)45-34-26-28-36-47-61(67)74-57(42-31-23-19-15-11-7-3)43-32-24-20-16-12-8-4/h55-57H,5-54H2,1-4H3
InChIKeyYBYRENLNIGGVNF-UHFFFAOYSA-N
XLogP16.84
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.60
LogP ≤ 516.84
H-Bond Donors ≤ 50
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

8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-[3-(4-methylpiperazin-1-yl)propoxycarbonyloxy]propyl] octanedioate
CID 162764437
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
[2-[[2-(1-adamantyl)acetyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] tetradecanoate
CID 155324051
[(3R)-1-hydroxypentadecan-3-yl] 3-piperidin-1-ylpropyl carbonate
CID 125470450
1-O-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxymethyl]-3-(8-heptadecan-9-yloxy-8-oxooctanoyl)oxypropyl] 8-O-heptadecan-9-yl octanedioate
CID 162764304
2-hexyldecyl 12-octadecanoyloxyoctadecanoate
CID 21119042
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
1-O-[2-[(7-decoxy-7-oxoheptanoyl)oxymethyl]-3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxycarbonyloxy]propyl] 8-O-heptadecan-9-yl octanedioate
CID 162764459
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
5-O-heptadecan-9-yl 1-O-[2-[[(Z)-octadec-9-enoxy]carbonyloxymethyl]butyl] pentanedioate
CID 177257204
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810

Frequently Asked Questions

What is the IUPAC name of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate?
The IUPAC name of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate (CID 162764275) is 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate.
What is the SMILES notation for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate?
The canonical SMILES for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)COC(=O)OCCCN1CCCC1.
What is the InChIKey of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate?
The InChIKey is YBYRENLNIGGVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H115NO11/c1-5-9-13-17-21-29-40-56(41-30-22-18-14-10-6-2)73-60(66)46-35-27-25-33-44-58(64)70-52-55(54-72-62(68)69-51-39-50-63-48-37-38-49-63)53-71-59(65)45-34-26-28-36-47-61(67)74-57(42-31-23-19-15-11-7-3)43-32-24-20-16-12-8-4/h55-57H,5-54H2,1-4H3.
What are the key properties of 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate?
8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate has a molecular weight of 1050.60 g/mol, XLogP of 16.84, 54 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-heptadecan-9-yl 1-O-[2-[(8-heptadecan-9-yloxy-8-oxooctanoyl)oxymethyl]-3-(3-pyrrolidin-1-ylpropoxycarbonyloxy)propyl] octanedioate is sourced from PubChem (CID 162764275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).