2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate

C79H123N3O18 — CID 162029789

IUPAC2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate
SMILESCC(COCC(COCC(COCC(COCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C79H123N3O18/c1-51(92-4-9-98-72(85)80-77-33-58-18-59(34-77)20-60(19-58)35-77)44-89-46-68(94-6-10-99-73(86)81-78-36-61-21-62(37-78)23-63(22-61)38-78)48-91-50-69(95-7-11-100-74(87)82-79-39-64-24-65(40-79)26-66(25-64)41-79)49-90-47-67(93-5-8-97-71(84)43-76-30-55-15-56(31-76)17-57(16-55)32-76)45-88-2-3-96-70(83)42-75-27-52-12-53(28-75)14-54(13-52)29-75/h51-69H,2-50H2,1H3,(H,80,85)(H,81,86)(H,82,87)
InChIKeyFBIOEXSJTBBYGJ-UHFFFAOYSA-N
MW1402.86 g/mol
LogP12.00
Rot. Bonds40

About 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate

2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate (PubChem CID 162029789) has the molecular formula C79H123N3O18 and a molecular weight of 1402.86 g/mol. Its IUPAC name is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate
PubChem CID162029789
Molecular FormulaC79H123N3O18
Molecular Weight1402.86 g/mol
Exact Mass1401.88
IUPAC Name2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate
SMILESCC(COCC(COCC(COCC(COCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C79H123N3O18/c1-51(92-4-9-98-72(85)80-77-33-58-18-59(34-77)20-60(19-58)35-77)44-89-46-68(94-6-10-99-73(86)81-78-36-61-21-62(37-78)23-63(22-61)38-78)48-91-50-69(95-7-11-100-74(87)82-79-39-64-24-65(40-79)26-66(25-64)41-79)49-90-47-67(93-5-8-97-71(84)43-76-30-55-15-56(31-76)17-57(16-55)32-76)45-88-2-3-96-70(83)42-75-27-52-12-53(28-75)14-54(13-52)29-75/h51-69H,2-50H2,1H3,(H,80,85)(H,81,86)(H,82,87)
InChIKeyFBIOEXSJTBBYGJ-UHFFFAOYSA-N
XLogP12.00
TPSA241.43 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001402.86
LogP ≤ 512.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate?
The IUPAC name of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate (CID 162029789) is 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate.
What is the SMILES notation for 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate?
The canonical SMILES for 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate is CC(COCC(COCC(COCC(COCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)CC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2)OCCOC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate?
The InChIKey is FBIOEXSJTBBYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H123N3O18/c1-51(92-4-9-98-72(85)80-77-33-58-18-59(34-77)20-60(19-58)35-77)44-89-46-68(94-6-10-99-73(86)81-78-36-61-21-62(37-78)23-63(22-61)38-78)48-91-50-69(95-7-11-100-74(87)82-79-39-64-24-65(40-79)26-66(25-64)41-79)49-90-47-67(93-5-8-97-71(84)43-76-30-55-15-56(31-76)17-57(16-55)32-76)45-88-2-3-96-70(83)42-75-27-52-12-53(28-75)14-54(13-52)29-75/h51-69H,2-50H2,1H3,(H,80,85)(H,81,86)(H,82,87).
What are the key properties of 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate?
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate has a molecular weight of 1402.86 g/mol, XLogP of 12.00, 40 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]-3-[2-[2-(1-adamantylcarbamoyloxy)ethoxy]propoxy]propoxy]propoxy]propoxy]ethyl 2-(1-adamantyl)acetate is sourced from PubChem (CID 162029789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).