1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol

C99H118N2O16 — CID 88557494

About 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 88557494) has the molecular formula C99H118N2O16 and a molecular weight of 1592.03 g/mol. Its IUPAC name is 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
• PubChem CID: 88557494
• Molecular Formula: C99H118N2O16
• Molecular Weight: 1592.03 g/mol
• Exact Mass: 1590.85
• IUPAC Name: 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1ccc(C(C)(C)c2ccc(OCC3OC3N(c3ccc(Cc4ccc(N(C(O)COc5ccc(C(C)(C)c6ccc(OCC(O)CC)cc6)cc5)C(O)COc5ccc(C(C)(C)c6ccc(OCC(C)(C)O)cc6)cc5)cc4)cc3)C3OC3COc3ccc(C(C)(C)c4ccc(OCC(O)CC)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C99H118N2O16/c1-14-78(102)58-108-81-41-21-68(22-42-81)96(6,7)71-27-47-84(48-28-71)111-61-89-93(116-89)101(94-90(117-94)62-112-85-49-29-72(30-50-85)97(8,9)69-23-43-82(44-24-69)109-59-79(103)15-2)77-39-19-67(20-40-77)57-66-17-37-76(38-18-66)100(91(105)63-113-86-51-31-73(32-52-86)98(10,11)70-25-45-83(46-26-70)110-60-80(104)16-3)92(106)64-114-87-53-33-74(34-54-87)99(12,13)75-35-55-88(56-36-75)115-65-95(4,5)107/h17-56,78-80,89-94,102-107H,14-16,57-65H2,1-13H3
• InChIKey: IJZMUPZOYQJVRA-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 226.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 43
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.03
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?

The IUPAC name of 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 88557494) is 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?

The canonical SMILES for 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OCC3OC3N(c3ccc(Cc4ccc(N(C(O)COc5ccc(C(C)(C)c6ccc(OCC(O)CC)cc6)cc5)C(O)COc5ccc(C(C)(C)c6ccc(OCC(C)(C)O)cc6)cc5)cc4)cc3)C3OC3COc3ccc(C(C)(C)c4ccc(OCC(O)CC)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?

The InChIKey is IJZMUPZOYQJVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H118N2O16/c1-14-78(102)58-108-81-41-21-68(22-42-81)96(6,7)71-27-47-84(48-28-71)111-61-89-93(116-89)101(94-90(117-94)62-112-85-49-29-72(30-50-85)97(8,9)69-23-43-82(44-24-69)109-59-79(103)15-2)77-39-19-67(20-40-77)57-66-17-37-76(38-18-66)100(91(105)63-113-86-51-31-73(32-52-86)98(10,11)70-25-45-83(46-26-70)110-60-80(104)16-3)92(106)64-114-87-53-33-74(34-54-87)99(12,13)75-35-55-88(56-36-75)115-65-95(4,5)107/h17-56,78-80,89-94,102-107H,14-16,57-65H2,1-13H3.

What are the key properties of 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol?

1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 1592.03 g/mol, XLogP of 17.20, 43 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-[[3-[N-[3-[[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]methyl]oxiran-2-yl]-4-[[4-[[1-hydroxy-2-[4-[2-[4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]ethyl]-[1-hydroxy-2-[4-[2-[4-(2-hydroxy-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]ethyl]amino]phenyl]methyl]anilino]oxiran-2-yl]methoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 88557494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).