4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol

C83H106N4O13 — CID 118422013

IUPAC4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol
SMILESCNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C83H106N4O13/c1-80(2,59-12-28-67(88)29-13-59)62-18-34-74(35-19-62)95-51-68(89)48-86(49-69(90)52-96-75-36-20-64(21-37-75)82(5,6)61-16-32-73(33-17-61)94-47-44-79-56-100-79)45-46-87(58-85(10)57-84-9)50-70(91)53-97-76-38-22-65(23-39-76)83(7,8)66-26-42-78(43-27-66)99-55-71(92)54-98-77-40-24-63(25-41-77)81(3,4)60-14-30-72(93-11)31-15-60/h12-43,68-71,79,84,88-92H,44-58H2,1-11H3
InChIKeyQXKHZXXEWNZFRP-UHFFFAOYSA-N
MW1367.78 g/mol
LogP11.98
Rot. Bonds41

About 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol

4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol (PubChem CID 118422013) has the molecular formula C83H106N4O13 and a molecular weight of 1367.78 g/mol. Its IUPAC name is 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol
PubChem CID118422013
Molecular FormulaC83H106N4O13
Molecular Weight1367.78 g/mol
Exact Mass1366.78
IUPAC Name4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol
SMILESCNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C83H106N4O13/c1-80(2,59-12-28-67(88)29-13-59)62-18-34-74(35-19-62)95-51-68(89)48-86(49-69(90)52-96-75-36-20-64(21-37-75)82(5,6)61-16-32-73(33-17-61)94-47-44-79-56-100-79)45-46-87(58-85(10)57-84-9)50-70(91)53-97-76-38-22-65(23-39-76)83(7,8)66-26-42-78(43-27-66)99-55-71(92)54-98-77-40-24-63(25-41-77)81(3,4)60-14-30-72(93-11)31-15-60/h12-43,68-71,79,84,88-92H,44-58H2,1-11H3
InChIKeyQXKHZXXEWNZFRP-UHFFFAOYSA-N
XLogP11.98
TPSA200.04 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.78
LogP ≤ 511.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol?
The IUPAC name of 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol (CID 118422013) is 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol?
The canonical SMILES for 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol is CNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(O)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCCC3CO3)cc2)cc1)CC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COc3ccc(C(C)(C)c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol?
The InChIKey is QXKHZXXEWNZFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H106N4O13/c1-80(2,59-12-28-67(88)29-13-59)62-18-34-74(35-19-62)95-51-68(89)48-86(49-69(90)52-96-75-36-20-64(21-37-75)82(5,6)61-16-32-73(33-17-61)94-47-44-79-56-100-79)45-46-87(58-85(10)57-84-9)50-70(91)53-97-76-38-22-65(23-39-76)83(7,8)66-26-42-78(43-27-66)99-55-71(92)54-98-77-40-24-63(25-41-77)81(3,4)60-14-30-72(93-11)31-15-60/h12-43,68-71,79,84,88-92H,44-58H2,1-11H3.
What are the key properties of 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol?
4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol has a molecular weight of 1367.78 g/mol, XLogP of 11.98, 41 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-hydroxy-3-[2-[[2-hydroxy-3-[4-[2-[4-[2-hydroxy-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propoxy]phenyl]propan-2-yl]phenoxy]propyl]-[[methyl(methylaminomethyl)amino]methyl]amino]ethyl-[2-hydroxy-3-[4-[2-[4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]propyl]amino]propoxy]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 118422013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).