2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

C38H57N2O7+ — CID 163174864

About 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (PubChem CID 163174864) has the molecular formula C38H57N2O7+ and a molecular weight of 653.88 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
• PubChem CID: 163174864
• Molecular Formula: C38H57N2O7+
• Molecular Weight: 653.88 g/mol
• Exact Mass: 653.42
• IUPAC Name: 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
• SMILES: CCCCC1[OH+][C-](CCc2ccc(O)c(OC[C@H](O)C3=C[C+]4C(=N3)CC[C@H]3CCC[C@@H]3[C@@H]4[C@H](CCCO)NC[C@H](C)O)c2)C=C1CO
• 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/h12,16,18-20,24,26,29,32,35-36,38-39,41-43,45,47H,3-11,13-15,17,21-23H2,1-2H3/p+1/t24-,26+,29-,32-,35-,36?,38-/m0/s1
• InChIKey: MGFHLCJDYPHTRS-TXCVNDLISA-O
• XLogP: 4.47
• TPSA: 147.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.88
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The IUPAC name of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (CID 163174864) is 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.

What is the SMILES notation for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The canonical SMILES for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is CCCCC1[OH+][C-](CCc2ccc(O)c(OC[C@H](O)C3=C[C+]4C(=N3)CC[C@H]3CCC[C@@H]3[C@@H]4[C@H](CCCO)NC[C@H](C)O)c2)C=C1CO.

What is the InChIKey of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

The InChIKey is MGFHLCJDYPHTRS-TXCVNDLISA-O. 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/h12,16,18-20,24,26,29,32,35-36,38-39,41-43,45,47H,3-11,13-15,17,21-23H2,1-2H3/p+1/t24-,26+,29-,32-,35-,36?,38-/m0/s1.

What are the key properties of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?

2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol has a molecular weight of 653.88 g/mol, XLogP of 4.47, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is sourced from PubChem (CID 163174864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).