4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol

C38H56N2O7 — CID 162832914

About 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol (PubChem CID 162832914) has the molecular formula C38H56N2O7 and a molecular weight of 652.87 g/mol. Its IUPAC name is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol
• PubChem CID: 162832914
• Molecular Formula: C38H56N2O7
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.41
• IUPAC Name: 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol
• SMILES: CCCCc1oc(CCc2ccc(O)c(OCC(O)c3cc4c([nH]3)CCC3CCCC3C4C(CCCO)NCC(C)O)c2)cc1CO
• InChI: InChI=1S/C38H56N2O7/c1-3-4-10-36-27(22-42)19-28(47-36)14-11-25-12-16-34(44)37(18-25)46-23-35(45)33-20-30-31(40-33)15-13-26-7-5-8-29(26)38(30)32(9-6-17-41)39-21-24(2)43/h12,16,18-20,24,26,29,32,35,38-45H,3-11,13-15,17,21-23H2,1-2H3
• InChIKey: IMKLHFJZRJFLDP-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 151.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol (CID 162832914) is 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol is CCCCc1oc(CCc2ccc(O)c(OCC(O)c3cc4c([nH]3)CCC3CCCC3C4C(CCCO)NCC(C)O)c2)cc1CO.

What is the InChIKey of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol?

The InChIKey is IMKLHFJZRJFLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O7/c1-3-4-10-36-27(22-42)19-28(47-36)14-11-25-12-16-34(44)37(18-25)46-23-35(45)33-20-30-31(40-33)15-13-26-7-5-8-29(26)38(30)32(9-6-17-41)39-21-24(2)43/h12,16,18-20,24,26,29,32,35,38-45H,3-11,13-15,17,21-23H2,1-2H3.

What are the key properties of 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol?

4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol has a molecular weight of 652.87 g/mol, XLogP of 5.60, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]-2-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenol is sourced from PubChem (CID 162832914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).