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

C39H57N2O6+ — CID 163170830

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

2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (PubChem CID 163170830) has the molecular formula C39H57N2O6+ and a molecular weight of 649.89 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
• PubChem CID: 163170830
• Molecular Formula: C39H57N2O6+
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.42
• IUPAC Name: 2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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)CC3(CCCC3)[C@H]3CCC[C@H]3[C@@H]4CNC[C@H](C)O)c2)C=C1CO
• InChI: InChI=1S/C39H56N2O6/c1-3-4-10-37-27(23-42)18-28(47-37)13-11-26-12-14-35(44)38(17-26)46-24-36(45)33-19-30-31(22-40-21-25(2)43)29-8-7-9-32(29)39(15-5-6-16-39)20-34(30)41-33/h12,14,17-19,25,29,31-32,36-37,40,42-43,45,47H,3-11,13,15-16,20-24H2,1-2H3/p+1/t25-,29-,31-,32-,36-,37?/m0/s1
• InChIKey: SEQWCVKQHDXXSS-DNMKAJFVSA-O
• XLogP: 5.50
• TPSA: 127.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (CID 163170830) is 2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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)CC3(CCCC3)[C@H]3CCC[C@H]3[C@@H]4CNC[C@H](C)O)c2)C=C1CO.

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

The InChIKey is SEQWCVKQHDXXSS-DNMKAJFVSA-O. The full InChI is InChI=1S/C39H56N2O6/c1-3-4-10-37-27(23-42)18-28(47-37)13-11-26-12-14-35(44)38(17-26)46-24-36(45)33-19-30-31(22-40-21-25(2)43)29-8-7-9-32(29)39(15-5-6-16-39)20-34(30)41-33/h12,14,17-19,25,29,31-32,36-37,40,42-43,45,47H,3-11,13,15-16,20-24H2,1-2H3/p+1/t25-,29-,31-,32-,36-,37?/m0/s1.

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

2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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 649.89 g/mol, XLogP of 5.50, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-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 163170830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).