3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

C53H75N8O18S+ — CID 20608331

IUPAC3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCc1cc(C(=O)NCCOCCNC(=O)CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(N)CC2O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C53H74N8O18S/c1-27-21-29(22-28(2)47(27)77-51(70)42-30-9-3-5-11-35(30)61(17-8-20-80(71,72)73)36-12-6-4-10-31(36)42)50(69)59-16-19-74-18-15-58-40(64)13-7-14-41(65)60-25-38-37(63)24-34(56)52(75-38)78-48-32(54)23-33(55)49(46(48)68)79-53-45(67)43(57)44(66)39(26-62)76-53/h3-6,9-12,21-22,32-34,37-39,43-46,48-49,52-53,62-63,66-68H,7-8,13-20,23-26,54-57H2,1-2H3,(H3-,58,59,60,64,65,69,71,72,73)/p+1
InChIKeyRKPXFIVEUTVTCO-UHFFFAOYSA-O
MW1144.29 g/mol
LogP-2.70
Rot. Bonds24

About 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 20608331) has the molecular formula C53H75N8O18S+ and a molecular weight of 1144.29 g/mol. Its IUPAC name is 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
PubChem CID20608331
Molecular FormulaC53H75N8O18S+
Molecular Weight1144.29 g/mol
Exact Mass1143.49
IUPAC Name3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
SMILESCc1cc(C(=O)NCCOCCNC(=O)CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(N)CC2O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12
InChIInChI=1S/C53H74N8O18S/c1-27-21-29(22-28(2)47(27)77-51(70)42-30-9-3-5-11-35(30)61(17-8-20-80(71,72)73)36-12-6-4-10-31(36)42)50(69)59-16-19-74-18-15-58-40(64)13-7-14-41(65)60-25-38-37(63)24-34(56)52(75-38)78-48-32(54)23-33(55)49(46(48)68)79-53-45(67)43(57)44(66)39(26-62)76-53/h3-6,9-12,21-22,32-34,37-39,43-46,48-49,52-53,62-63,66-68H,7-8,13-20,23-26,54-57H2,1-2H3,(H3-,58,59,60,64,65,69,71,72,73)/p+1
InChIKeyRKPXFIVEUTVTCO-UHFFFAOYSA-O
XLogP-2.70
TPSA423.23 Ų
H-Bond Donors13
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001144.29
LogP ≤ 5-2.70
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
CID 164823693
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
CID 163574346
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;dodecane-1-sulfonic acid
CID 87992624
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide
CID 125154617
N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
CID 159474929
N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-6-hydroxynaphthalene-2-carboxamide
CID 162674313
N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 169447187
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135978054
N-[[(2R,3S,4R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-4-sulfanylbutanamide
CID 71503190
tris((2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol);sulfuric acid
CID 173044429
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid (CID 20608331) is 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1cc(C(=O)NCCOCCNC(=O)CCCC(=O)NCC2OC(OC3C(N)CC(N)C(OC4OC(CO)C(O)C(N)C4O)C3O)C(N)CC2O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
The InChIKey is RKPXFIVEUTVTCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H74N8O18S/c1-27-21-29(22-28(2)47(27)77-51(70)42-30-9-3-5-11-35(30)61(17-8-20-80(71,72)73)36-12-6-4-10-31(36)42)50(69)59-16-19-74-18-15-58-40(64)13-7-14-41(65)60-25-38-37(63)24-34(56)52(75-38)78-48-32(54)23-33(55)49(46(48)68)79-53-45(67)43(57)44(66)39(26-62)76-53/h3-6,9-12,21-22,32-34,37-39,43-46,48-49,52-53,62-63,66-68H,7-8,13-20,23-26,54-57H2,1-2H3,(H3-,58,59,60,64,65,69,71,72,73)/p+1.
What are the key properties of 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid?
3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 1144.29 g/mol, XLogP of -2.70, 24 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 20608331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).