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

C53H76N3O9+ — CID 163180895

IUPAC2-[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
SMILESCC(O)CNC(CCCO)C1[C+]2C=C(C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)[OH+]4)ccc3O)N=C2CCC2CCCC21
InChIInChI=1S/C53H75N3O9/c1-33(60)29-55-46(11-7-23-57)52-42-10-6-8-36(42)18-21-45-44(52)28-47(56-45)49(62)32-64-51-25-34(15-22-48(51)61)13-19-41-27-39(31-59)50(65-41)12-5-3-2-4-9-40(54)26-38-17-16-37-24-35(30-58)14-20-43(37)53(38)63/h14-17,20,22,24-25,27-28,33,36,38,40,42,46,49-50,52-53,55,57-60,62-63,65H,2-13,18-19,21,23,26,29-32,54H2,1H3/p+1
InChIKeyLJHXSGXLWCJEJJ-UHFFFAOYSA-O
MW899.20 g/mol
LogP6.20
Rot. Bonds25

About 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

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 (PubChem CID 163180895) has the molecular formula C53H76N3O9+ and a molecular weight of 899.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163180895
Molecular FormulaC53H76N3O9+
Molecular Weight899.20 g/mol
Exact Mass898.56
IUPAC Name2-[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
SMILESCC(O)CNC(CCCO)C1[C+]2C=C(C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)[OH+]4)ccc3O)N=C2CCC2CCCC21
InChIInChI=1S/C53H75N3O9/c1-33(60)29-55-46(11-7-23-57)52-42-10-6-8-36(42)18-21-45-44(52)28-47(56-45)49(62)32-64-51-25-34(15-22-48(51)61)13-19-41-27-39(31-59)50(65-41)12-5-3-2-4-9-40(54)26-38-17-16-37-24-35(30-58)14-20-43(37)53(38)63/h14-17,20,22,24-25,27-28,33,36,38,40,42,46,49-50,52-53,55,57-60,62-63,65H,2-13,18-19,21,23,26,29-32,54H2,1H3/p+1
InChIKeyLJHXSGXLWCJEJJ-UHFFFAOYSA-O
XLogP6.20
TPSA214.05 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.20
LogP ≤ 56.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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
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
(1S,2R)-2-[(2S)-8-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-3-id-2-yl]-2-aminooctyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180898
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
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
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
CID 163127903
CID 163127903
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
(1S,2R)-2-[(2S)-8-[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-2-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-5-id-2-yl]-2-aminooctyl]-1,2-dihydronaphthalen-1-ol
CID 163124666

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CNC(CCCO)C1[C+]2C=C(C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)[OH+]4)ccc3O)N=C2CCC2CCCC21.
What is the InChIKey of 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?
The InChIKey is LJHXSGXLWCJEJJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H75N3O9/c1-33(60)29-55-46(11-7-23-57)52-42-10-6-8-36(42)18-21-45-44(52)28-47(56-45)49(62)32-64-51-25-34(15-22-48(51)61)13-19-41-27-39(31-59)50(65-41)12-5-3-2-4-9-40(54)26-38-17-16-37-24-35(30-58)14-20-43(37)53(38)63/h14-17,20,22,24-25,27-28,33,36,38,40,42,46,49-50,52-53,55,57-60,62-63,65H,2-13,18-19,21,23,26,29-32,54H2,1H3/p+1.
What are the key properties of 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?
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 has a molecular weight of 899.20 g/mol, XLogP of 6.20, 25 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163180895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).