[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium

C52H54N5O14+ — CID 163118079

IUPAC[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
SMILESCCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=NC5)C(Cc5cccc(NC[C@H](C)O)c5)=C[C@@]3(O)[C@@H]4O)cc3c(c2O)C(O)=CC(c2ccc(OCCC4=NC(=[NH2+])C=C4)cc2)O3)c1
InChIInChI=1S/C52H53N5O14/c1-3-28-15-30(19-35(59)18-28)25-68-46-41(21-40-43(45(46)61)38(60)20-39(69-40)31-7-10-36(11-8-31)67-14-13-33-9-12-42(53)57-33)70-50-51(65)22-32(16-29-5-4-6-34(17-29)55-23-27(2)58)44(37-24-54-26-56-37)52(66,49(51)64)47(71-50)48(62)63/h4-12,15,17-22,26-27,39,44,47,49-50,53,55,58-61,64-66H,3,13-14,16,23-25H2,1-2H3,(H,62,63)/p+1/t27-,39?,44+,47+,49-,50+,51+,52+/m0/s1
InChIKeyQOZOYCHSQAWYCR-VMWKPERGSA-O
MW973.02 g/mol
LogP3.30
Rot. Bonds18

About [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium

[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (PubChem CID 163118079) has the molecular formula C52H54N5O14+ and a molecular weight of 973.02 g/mol. Its IUPAC name is [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.

Molecular Properties

Compound Name[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
PubChem CID163118079
Molecular FormulaC52H54N5O14+
Molecular Weight973.02 g/mol
Exact Mass972.37
IUPAC Name[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
SMILESCCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=NC5)C(Cc5cccc(NC[C@H](C)O)c5)=C[C@@]3(O)[C@@H]4O)cc3c(c2O)C(O)=CC(c2ccc(OCCC4=NC(=[NH2+])C=C4)cc2)O3)c1
InChIInChI=1S/C52H53N5O14/c1-3-28-15-30(19-35(59)18-28)25-68-46-41(21-40-43(45(46)61)38(60)20-39(69-40)31-7-10-36(11-8-31)67-14-13-33-9-12-42(53)57-33)70-50-51(65)22-32(16-29-5-4-6-34(17-29)55-23-27(2)58)44(37-24-54-26-56-37)52(66,49(51)64)47(71-50)48(62)63/h4-12,15,17-22,26-27,39,44,47,49-50,53,55,58-61,64-66H,3,13-14,16,23-25H2,1-2H3,(H,62,63)/p+1/t27-,39?,44+,47+,49-,50+,51+,52+/m0/s1
InChIKeyQOZOYCHSQAWYCR-VMWKPERGSA-O
XLogP3.30
TPSA299.76 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.02
LogP ≤ 53.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium 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

[5-[2-[4-[7-[[4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163182951
[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[1-(3-ethyl-5-hydroxyphenyl)cyclopentyl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163117909
17-[[6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-1,14,18-trihydroxy-13-(4H-imidazol-5-yl)-16-oxatetracyclo[12.3.1.02,12.05,10]octadeca-2(12),5,7,9-tetraene-15-carboxylic acid
CID 163121974
[5-[(1R,2R)-2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-6-(4H-imidazol-5-yl)-7-pentyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2H-chromen-2-yl]phenoxy]-1,3-dihydroxypropyl]pyrrol-2-ylidene]azanium
CID 163169454
[5-[2-[4-[7-[6-carboxy-3,4,5-trihydroxy-5-[1-(4H-imidazol-5-yl)cyclohexyl]oxan-2-yl]oxy-4,5-dihydroxy-6-[(3-hydroxyphenyl)methoxy]-2H-chromen-2-yl]phenoxy]-1-hydroxyethyl]pyrrol-2-ylidene]azanium
CID 163177339
[5-[2-[4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-7-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-5-(4H-imidazol-5-ylmethyl)oxan-2-yl]oxy-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium
CID 163116762
6-[[4,5-dihydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-2-[4-[2-(5-iminopyrrol-2-yl)ethoxy]phenyl]-2H-chromen-7-yl]oxy]-3,4,5-trihydroxy-3-(4H-imidazol-5-ylmethyl)oxane-2-carboxylic acid
CID 163119594
(1S,2S,4S,5R,8R,9R)-4-[6-[[(3aS,10bR)-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl]oxy]-2-[4-[(1R,2R)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-8-[(4S)-imidazolidin-4-yl]-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163163192
7-(2-amino-3,4,5,6,6a,7,8,9-octahydrocyclopenta[f]isoquinolin-9a-yl)-4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(3-ethyl-5-hydroxyphenyl)-hydroxymethoxy]-5-hydroxy-4-oxochromen-7-yl]oxy-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163117590
4-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-6-[(9-ethyl-7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-5-hydroxy-4-oxochromen-7-yl]oxy-7-benzyl-1,5,9-trihydroxy-8-imidazolidin-4-yl-3-oxabicyclo[3.3.1]non-6-ene-2-carboxylic acid
CID 163168323
(2R)-1-(4-propoxyanilino)propan-2-ol
CID 106932070
1-(dimethylamino)-3-(3-ethylanilino)propan-2-ol
CID 60902054

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?
The IUPAC name of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium (CID 163118079) is [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium.
What is the SMILES notation for [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?
The canonical SMILES for [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is CCc1cc(O)cc(COc2c(O[C@@H]3O[C@H](C(=O)O)[C@]4(O)[C@@H](C5=NC=NC5)C(Cc5cccc(NC[C@H](C)O)c5)=C[C@@]3(O)[C@@H]4O)cc3c(c2O)C(O)=CC(c2ccc(OCCC4=NC(=[NH2+])C=C4)cc2)O3)c1.
What is the InChIKey of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?
The InChIKey is QOZOYCHSQAWYCR-VMWKPERGSA-O. The full InChI is InChI=1S/C52H53N5O14/c1-3-28-15-30(19-35(59)18-28)25-68-46-41(21-40-43(45(46)61)38(60)20-39(69-40)31-7-10-36(11-8-31)67-14-13-33-9-12-42(53)57-33)70-50-51(65)22-32(16-29-5-4-6-34(17-29)55-23-27(2)58)44(37-24-54-26-56-37)52(66,49(51)64)47(71-50)48(62)63/h4-12,15,17-22,26-27,39,44,47,49-50,53,55,58-61,64-66H,3,13-14,16,23-25H2,1-2H3,(H,62,63)/p+1/t27-,39?,44+,47+,49-,50+,51+,52+/m0/s1.
What are the key properties of [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium?
[5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium has a molecular weight of 973.02 g/mol, XLogP of 3.30, 18 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[4-[7-[[(1R,2S,4S,5S,6R,9R)-4-carboxy-1,5,9-trihydroxy-7-[[3-[[(2S)-2-hydroxypropyl]amino]phenyl]methyl]-6-(4H-imidazol-5-yl)-3-oxabicyclo[3.3.1]non-7-en-2-yl]oxy]-6-[(3-ethyl-5-hydroxyphenyl)methoxy]-4,5-dihydroxy-2H-chromen-2-yl]phenoxy]ethyl]pyrrol-2-ylidene]azanium is sourced from PubChem (CID 163118079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).