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

C48H77N6O6+ — CID 163159321

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

1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine (PubChem CID 163159321) has the molecular formula C48H77N6O6+ and a molecular weight of 834.18 g/mol. Its IUPAC name is 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine
• PubChem CID: 163159321
• Molecular Formula: C48H77N6O6+
• Molecular Weight: 834.18 g/mol
• Exact Mass: 833.59
• IUPAC Name: 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine
• SMILES: C/N=C(\N)NC[C@H](C)CC[C@H]1CC[C@H](N)C[C@H]1CCCCC1[OH+][C-](CCc2ccc(O)c(OC[C@H](O)C3=C[C+]4C(=N3)CC[C@H]3CCC[C@@H]3[C@@H]4CNC[C@H](C)O)c2)C=C1CO
• InChI: InChI=1S/C48H76N6O6/c1-30(25-53-48(50)51-3)11-14-33-15-17-37(49)22-35(33)7-4-5-10-46-36(28-55)23-38(60-46)18-12-32-13-20-44(57)47(21-32)59-29-45(58)43-24-40-41(27-52-26-31(2)56)39-9-6-8-34(39)16-19-42(40)54-43/h13,20-21,23-24,30-31,33-35,37,39,41,45-46,52,55-56,58,60H,4-12,14-19,22,25-29,49H2,1-3H3,(H3-,50,51,53,57)/p+1/t30-,31+,33+,34-,35-,37+,39+,41+,45+,46?/m1/s1
• InChIKey: HTLOAXAURDAGBA-JWNNNWGHSA-O
• XLogP: 5.39
• TPSA: 203.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.18
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	8
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine (CID 163159321) is 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine.

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

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

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

The InChIKey is HTLOAXAURDAGBA-JWNNNWGHSA-O. The full InChI is InChI=1S/C48H76N6O6/c1-30(25-53-48(50)51-3)11-14-33-15-17-37(49)22-35(33)7-4-5-10-46-36(28-55)23-38(60-46)18-12-32-13-20-44(57)47(21-32)59-29-45(58)43-24-40-41(27-52-26-31(2)56)39-9-6-8-34(39)16-19-42(40)54-43/h13,20-21,23-24,30-31,33-35,37,39,41,45-46,52,55-56,58,60H,4-12,14-19,22,25-29,49H2,1-3H3,(H3-,50,51,53,57)/p+1/t30-,31+,33+,34-,35-,37+,39+,41+,45+,46?/m1/s1.

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

1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine has a molecular weight of 834.18 g/mol, XLogP of 5.39, 22 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine is sourced from PubChem (CID 163159321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).