1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine

C46H75N6O6+ — CID 163160759

IUPAC1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine
SMILESC/N=C(\N)NC[C@H](C)CCC[C@H](CCN)CCCCC1[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
InChIInChI=1S/C46H74N6O6/c1-30(25-51-46(48)49-3)8-6-10-32(20-21-47)9-4-5-13-44-35(28-53)23-36(58-44)17-14-33-15-19-42(55)45(22-33)57-29-43(56)41-24-38-39(27-50-26-31(2)54)37-12-7-11-34(37)16-18-40(38)52-41/h15,19,22-24,30-32,34,37,39,43-44,50,53-54,56,58H,4-14,16-18,20-21,25-29,47H2,1-3H3,(H3-,48,49,51,55)/p+1/t30-,31+,32-,34-,37+,39-,43+,44?/m1/s1
InChIKeyZOLGOZAFXCHGGF-UTXFQWCBSA-O
MW808.14 g/mol
LogP5.00
Rot. Bonds25

About 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine

1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine (PubChem CID 163160759) has the molecular formula C46H75N6O6+ and a molecular weight of 808.14 g/mol. Its IUPAC name is 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine
PubChem CID163160759
Molecular FormulaC46H75N6O6+
Molecular Weight808.14 g/mol
Exact Mass807.57
IUPAC Name1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine
SMILESC/N=C(\N)NC[C@H](C)CCC[C@H](CCN)CCCCC1[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
InChIInChI=1S/C46H74N6O6/c1-30(25-51-46(48)49-3)8-6-10-32(20-21-47)9-4-5-13-44-35(28-53)23-36(58-44)17-14-33-15-19-42(55)45(22-33)57-29-43(56)41-24-38-39(27-50-26-31(2)54)37-12-7-11-34(37)16-18-40(38)52-41/h15,19,22-24,30-32,34,37,39,43-44,50,53-54,56,58H,4-14,16-18,20-21,25-29,47H2,1-3H3,(H3-,48,49,51,55)/p+1/t30-,31+,32-,34-,37+,39-,43+,44?/m1/s1
InChIKeyZOLGOZAFXCHGGF-UTXFQWCBSA-O
XLogP5.00
TPSA203.77 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.14
LogP ≤ 55.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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'}

Analyze 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine with MolForge

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Related Compounds

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
1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[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]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine
CID 163159319
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
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]phenol
CID 163147763
2-[(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-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163147765
2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-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-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163157448
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
11-amino-10-[5-[5-[2-[4-hydroxy-3-[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]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]pentyl]-4-(hydroxymethyl)-7,8-dithiatricyclo[11.3.1.05,16]heptadeca-1(16),2,4,14-tetraen-17-ol
CID 163129771
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
2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180895
CID 163127903
CID 163127903
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[(2R)-2-[4-[(1R)-1-cyclopentyl-2-[[(2S)-2-hydroxypropyl]amino]ethyl]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]phenol
CID 163145021

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine?
The IUPAC name of 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine (CID 163160759) is 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine?
The canonical SMILES for 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine is C/N=C(\N)NC[C@H](C)CCC[C@H](CCN)CCCCC1[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,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine?
The InChIKey is ZOLGOZAFXCHGGF-UTXFQWCBSA-O. The full InChI is InChI=1S/C46H74N6O6/c1-30(25-51-46(48)49-3)8-6-10-32(20-21-47)9-4-5-13-44-35(28-53)23-36(58-44)17-14-33-15-19-42(55)45(22-33)57-29-43(56)41-24-38-39(27-50-26-31(2)54)37-12-7-11-34(37)16-18-40(38)52-41/h15,19,22-24,30-32,34,37,39,43-44,50,53-54,56,58H,4-14,16-18,20-21,25-29,47H2,1-3H3,(H3-,48,49,51,55)/p+1/t30-,31+,32-,34-,37+,39-,43+,44?/m1/s1.
What are the key properties of 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine?
1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine has a molecular weight of 808.14 g/mol, XLogP of 5.00, 25 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-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]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine is sourced from PubChem (CID 163160759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).