2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane

C58H92O16 — CID 137441056

IUPAC2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane
SMILESCCOC1OC1OCCCCCCCOC1c2ccc3c4c(ccc(c24)C1OCCCCCCCOC1OC1OCC)C(OCCCCCCCOC1OC1OCC)C3OCCCCCCCOC1OC1OCC
InChIInChI=1S/C58H92O16/c1-5-59-51-55(71-51)67-37-25-17-9-13-21-33-63-47-41-29-30-43-46-44(32-31-42(45(41)46)48(47)64-34-22-14-10-18-26-38-68-56-52(72-56)60-6-2)50(66-36-24-16-12-20-28-40-70-58-54(74-58)62-8-4)49(43)65-35-23-15-11-19-27-39-69-57-53(73-57)61-7-3/h29-32,47-58H,5-28,33-40H2,1-4H3
InChIKeyPKTQBOILNDPYCB-UHFFFAOYSA-N
MW1045.36 g/mol
LogP11.84
Rot. Bonds48

About 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane

2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane (PubChem CID 137441056) has the molecular formula C58H92O16 and a molecular weight of 1045.36 g/mol. Its IUPAC name is 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane.

Molecular Properties

Compound Name2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane
PubChem CID137441056
Molecular FormulaC58H92O16
Molecular Weight1045.36 g/mol
Exact Mass1044.64
IUPAC Name2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane
SMILESCCOC1OC1OCCCCCCCOC1c2ccc3c4c(ccc(c24)C1OCCCCCCCOC1OC1OCC)C(OCCCCCCCOC1OC1OCC)C3OCCCCCCCOC1OC1OCC
InChIInChI=1S/C58H92O16/c1-5-59-51-55(71-51)67-37-25-17-9-13-21-33-63-47-41-29-30-43-46-44(32-31-42(45(41)46)48(47)64-34-22-14-10-18-26-38-68-56-52(72-56)60-6-2)50(66-36-24-16-12-20-28-40-70-58-54(74-58)62-8-4)49(43)65-35-23-15-11-19-27-39-69-57-53(73-57)61-7-3/h29-32,47-58H,5-28,33-40H2,1-4H3
InChIKeyPKTQBOILNDPYCB-UHFFFAOYSA-N
XLogP11.84
TPSA160.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.36
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane?
The IUPAC name of 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane (CID 137441056) is 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane.
What is the SMILES notation for 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane?
The canonical SMILES for 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane is CCOC1OC1OCCCCCCCOC1c2ccc3c4c(ccc(c24)C1OCCCCCCCOC1OC1OCC)C(OCCCCCCCOC1OC1OCC)C3OCCCCCCCOC1OC1OCC.
What is the InChIKey of 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane?
The InChIKey is PKTQBOILNDPYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H92O16/c1-5-59-51-55(71-51)67-37-25-17-9-13-21-33-63-47-41-29-30-43-46-44(32-31-42(45(41)46)48(47)64-34-22-14-10-18-26-38-68-56-52(72-56)60-6-2)50(66-36-24-16-12-20-28-40-70-58-54(74-58)62-8-4)49(43)65-35-23-15-11-19-27-39-69-57-53(73-57)61-7-3/h29-32,47-58H,5-28,33-40H2,1-4H3.
What are the key properties of 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane?
2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane has a molecular weight of 1045.36 g/mol, XLogP of 11.84, 48 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[7-[[3,8,9-tris[7-(3-ethoxyoxiran-2-yl)oxyheptoxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),4,6,10(14),11-pentaenyl]oxy]heptoxy]oxirane is sourced from PubChem (CID 137441056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).