1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol

C84H108N4O13 — CID 118421540

IUPAC1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(OC)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/C84H108N4O13/c1-81(2,60-13-29-72(93-11)30-14-60)63-19-35-75(36-20-63)96-52-68(89)49-87(50-69(90)53-97-76-37-21-65(22-38-76)83(5,6)62-17-33-74(34-18-62)95-48-45-80-57-101-80)46-47-88(59-86(10)58-85-9)51-70(91)54-98-77-39-23-66(24-40-77)84(7,8)67-27-43-79(44-28-67)100-56-71(92)55-99-78-41-25-64(26-42-78)82(3,4)61-15-31-73(94-12)32-16-61/h13-44,68-71,80,85,89-92H,45-59H2,1-12H3
InChIKeyGGDUFYVIDSSBHZ-UHFFFAOYSA-N
MW1381.80 g/mol
LogP12.28
Rot. Bonds42

About 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol

1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol (PubChem CID 118421540) has the molecular formula C84H108N4O13 and a molecular weight of 1381.80 g/mol. Its IUPAC name is 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol
PubChem CID118421540
Molecular FormulaC84H108N4O13
Molecular Weight1381.80 g/mol
Exact Mass1380.79
IUPAC Name1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol
SMILESCNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(OC)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/C84H108N4O13/c1-81(2,60-13-29-72(93-11)30-14-60)63-19-35-75(36-20-63)96-52-68(89)49-87(50-69(90)53-97-76-37-21-65(22-38-76)83(5,6)62-17-33-74(34-18-62)95-48-45-80-57-101-80)46-47-88(59-86(10)58-85-9)51-70(91)54-98-77-39-23-66(24-40-77)84(7,8)67-27-43-79(44-28-67)100-56-71(92)55-99-78-41-25-64(26-42-78)82(3,4)61-15-31-73(94-12)32-16-61/h13-44,68-71,80,85,89-92H,45-59H2,1-12H3
InChIKeyGGDUFYVIDSSBHZ-UHFFFAOYSA-N
XLogP12.28
TPSA189.04 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.80
LogP ≤ 512.28
H-Bond Donors ≤ 55
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 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol (CID 118421540) is 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol is CNCN(C)CN(CCN(CC(O)COc1ccc(C(C)(C)c2ccc(OC)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 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is GGDUFYVIDSSBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H108N4O13/c1-81(2,60-13-29-72(93-11)30-14-60)63-19-35-75(36-20-63)96-52-68(89)49-87(50-69(90)53-97-76-37-21-65(22-38-76)83(5,6)62-17-33-74(34-18-62)95-48-45-80-57-101-80)46-47-88(59-86(10)58-85-9)51-70(91)54-98-77-39-23-66(24-40-77)84(7,8)67-27-43-79(44-28-67)100-56-71(92)55-99-78-41-25-64(26-42-78)82(3,4)61-15-31-73(94-12)32-16-61/h13-44,68-71,80,85,89-92H,45-59H2,1-12H3.
What are the key properties of 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol?
1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 1381.80 g/mol, XLogP of 12.28, 42 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 118421540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).