4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol

C41H64N3O7+ — CID 163173485

About 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol

4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol (PubChem CID 163173485) has the molecular formula C41H64N3O7+ and a molecular weight of 710.98 g/mol. Its IUPAC name is 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163173485
• Molecular Formula: C41H64N3O7+
• Molecular Weight: 710.98 g/mol
• Exact Mass: 710.47
• IUPAC Name: 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol
• SMILES: CC(O)CNCC1[C+]2C=C(C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCCCC(N)CCCO)[OH+]4)ccc3O)N=C2CCC2CCCC21
• InChI: InChI=1S/C41H63N3O7/c1-27(47)23-43-24-35-33-11-6-8-29(33)15-17-36-34(35)22-37(44-36)39(49)26-50-41-20-28(14-18-38(41)48)13-16-32-21-30(25-46)40(51-32)12-5-3-2-4-9-31(42)10-7-19-45/h14,18,20-22,27,29,31,33,35,39-40,43,45-47,49,51H,2-13,15-17,19,23-26,42H2,1H3/p+1
• InChIKey: GSJQIRQETAFUQP-UHFFFAOYSA-O
• XLogP: 4.58
• TPSA: 173.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.98
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol (CID 163173485) is 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol is CC(O)CNCC1[C+]2C=C(C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCCCC(N)CCCO)[OH+]4)ccc3O)N=C2CCC2CCCC21.

What is the InChIKey of 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol?

The InChIKey is GSJQIRQETAFUQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H63N3O7/c1-27(47)23-43-24-35-33-11-6-8-29(33)15-17-36-34(35)22-37(44-36)39(49)26-50-41-20-28(14-18-38(41)48)13-16-32-21-30(25-46)40(51-32)12-5-3-2-4-9-31(42)10-7-19-45/h14,18,20-22,27,29,31,33,35,39-40,43,45-47,49,51H,2-13,15-17,19,23-26,42H2,1H3/p+1.

What are the key properties of 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol?

4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol has a molecular weight of 710.98 g/mol, XLogP of 4.58, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163173485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).