[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate

C61H112N4O26 — CID 102466071

IUPAC[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
SMILESO=C(CCN1CCOCCOCCOCCOCCOCC1)OCC(COC(=O)CCN1CCOCCOCCOCCOCCOCC1)(COC(=O)CCN1CCOCCOCCOCCOCC1)COC(=O)CCN1CCOCCOCCOCCOCC1
InChIInChI=1S/C61H112N4O26/c66-57(1-5-62-9-17-70-25-33-78-41-42-79-34-26-71-18-10-62)88-53-61(54-89-58(67)2-6-63-11-19-72-27-35-80-43-44-81-36-28-73-20-12-63,55-90-59(68)3-7-64-13-21-74-29-37-82-45-49-86-50-46-83-38-30-75-22-14-64)56-91-60(69)4-8-65-15-23-76-31-39-84-47-51-87-52-48-85-40-32-77-24-16-65/h1-56H2
InChIKeyJQYMJXNJSQWQIA-UHFFFAOYSA-N
MW1317.57 g/mol
LogP-0.73
Rot. Bonds20

About [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate

[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate (PubChem CID 102466071) has the molecular formula C61H112N4O26 and a molecular weight of 1317.57 g/mol. Its IUPAC name is [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate.

Molecular Properties

Compound Name[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
PubChem CID102466071
Molecular FormulaC61H112N4O26
Molecular Weight1317.57 g/mol
Exact Mass1316.76
IUPAC Name[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
SMILESO=C(CCN1CCOCCOCCOCCOCCOCC1)OCC(COC(=O)CCN1CCOCCOCCOCCOCCOCC1)(COC(=O)CCN1CCOCCOCCOCCOCC1)COC(=O)CCN1CCOCCOCCOCCOCC1
InChIInChI=1S/C61H112N4O26/c66-57(1-5-62-9-17-70-25-33-78-41-42-79-34-26-71-18-10-62)88-53-61(54-89-58(67)2-6-63-11-19-72-27-35-80-43-44-81-36-28-73-20-12-63,55-90-59(68)3-7-64-13-21-74-29-37-82-45-49-86-50-46-83-38-30-75-22-14-64)56-91-60(69)4-8-65-15-23-76-31-39-84-47-51-87-52-48-85-40-32-77-24-16-65/h1-56H2
InChIKeyJQYMJXNJSQWQIA-UHFFFAOYSA-N
XLogP-0.73
TPSA284.30 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.57
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate?
The IUPAC name of [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate (CID 102466071) is [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate.
What is the SMILES notation for [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate?
The canonical SMILES for [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate is O=C(CCN1CCOCCOCCOCCOCCOCC1)OCC(COC(=O)CCN1CCOCCOCCOCCOCCOCC1)(COC(=O)CCN1CCOCCOCCOCCOCC1)COC(=O)CCN1CCOCCOCCOCCOCC1.
What is the InChIKey of [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate?
The InChIKey is JQYMJXNJSQWQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H112N4O26/c66-57(1-5-62-9-17-70-25-33-78-41-42-79-34-26-71-18-10-62)88-53-61(54-89-58(67)2-6-63-11-19-72-27-35-80-43-44-81-36-28-73-20-12-63,55-90-59(68)3-7-64-13-21-74-29-37-82-45-49-86-50-46-83-38-30-75-22-14-64)56-91-60(69)4-8-65-15-23-76-31-39-84-47-51-87-52-48-85-40-32-77-24-16-65/h1-56H2.
What are the key properties of [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate?
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate has a molecular weight of 1317.57 g/mol, XLogP of -0.73, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate is sourced from PubChem (CID 102466071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).