[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate

C30H56N4O25P2 — CID 71579585

IUPAC[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCCNC(=O)[C@H](CCCN)NC(=O)CO[C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H56N4O25P2/c1-12(36)33-18-22(41)19(38)14(8-35)56-28(18)59-61(50,51)55-10-16-21(40)23(42)25(44)29(57-16)52-7-3-6-32-27(46)13(4-2-5-31)34-17(37)11-53-30-26(45)24(43)20(39)15(58-30)9-54-60(47,48)49/h13-16,18-26,28-30,35,38-45H,2-11,31H2,1H3,(H,32,46)(H,33,36)(H,34,37)(H,50,51)(H2,47,48,49)/t13-,14+,15+,16+,18+,19+,20+,21+,22+,23-,24-,25-,26-,28+,29-,30-/m0/s1
InChIKeyHMBOTGXVSLYOLB-AZIJKGKLSA-N
MW934.73 g/mol
LogP-8.45
Rot. Bonds23

About [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate

[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate (PubChem CID 71579585) has the molecular formula C30H56N4O25P2 and a molecular weight of 934.73 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
PubChem CID71579585
Molecular FormulaC30H56N4O25P2
Molecular Weight934.73 g/mol
Exact Mass934.27
IUPAC Name[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILESCC(=O)N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCCNC(=O)[C@H](CCCN)NC(=O)CO[C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H56N4O25P2/c1-12(36)33-18-22(41)19(38)14(8-35)56-28(18)59-61(50,51)55-10-16-21(40)23(42)25(44)29(57-16)52-7-3-6-32-27(46)13(4-2-5-31)34-17(37)11-53-30-26(45)24(43)20(39)15(58-30)9-54-60(47,48)49/h13-16,18-26,28-30,35,38-45H,2-11,31H2,1H3,(H,32,46)(H,33,36)(H,34,37)(H,50,51)(H2,47,48,49)/t13-,14+,15+,16+,18+,19+,20+,21+,22+,23-,24-,25-,26-,28+,29-,30-/m0/s1
InChIKeyHMBOTGXVSLYOLB-AZIJKGKLSA-N
XLogP-8.45
TPSA464.06 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.73
LogP ≤ 5-8.45
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

[(2R,3S,4R,5S,6S)-5-acetamido-6-(2-aminoethoxy)-3,4-dihydroxyoxan-2-yl]methyl [(2R,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 101205392
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate
CID 91846204
(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]-N-(2-oxopropyl)hexanamide
CID 118668939
2-[[(2S)-2,6-bis[[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]hexanoyl]amino]acetic acid
CID 118668924
2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165380217
[(3S)-3-[6-[6-[[(2S)-6-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]-2-[[(2S)-2,6-bis[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoylamino]hexanoylamino]-4-hydroxybutyl] methyl hydrogen phosphate
CID 139570296
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
(2S)-2,6-bis[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-N-[(3S)-7-[[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]acetyl]amino]-2-hydroxyhept-1-en-3-yl]hexanamide
CID 161264956
N-[(2R,3R,4R,5S,6R)-2-(5-aminopentoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 101053297
6-[12-[[(2S)-6-[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]-2-[[(2S)-2,6-bis[3-[2-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]dodecanoylamino]hexyl methyl hydrogen phosphate
CID 122548711
N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide
CID 127036599
2,6-bis[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-N-[7-[6-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]-2-oxoheptan-3-yl]hexanamide
CID 118054765

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate (CID 71579585) is [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate is CC(=O)N[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@H](OCCCNC(=O)[C@H](CCCN)NC(=O)CO[C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
The InChIKey is HMBOTGXVSLYOLB-AZIJKGKLSA-N. The full InChI is InChI=1S/C30H56N4O25P2/c1-12(36)33-18-22(41)19(38)14(8-35)56-28(18)59-61(50,51)55-10-16-21(40)23(42)25(44)29(57-16)52-7-3-6-32-27(46)13(4-2-5-31)34-17(37)11-53-30-26(45)24(43)20(39)15(58-30)9-54-60(47,48)49/h13-16,18-26,28-30,35,38-45H,2-11,31H2,1H3,(H,32,46)(H,33,36)(H,34,37)(H,50,51)(H2,47,48,49)/t13-,14+,15+,16+,18+,19+,20+,21+,22+,23-,24-,25-,26-,28+,29-,30-/m0/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate?
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate has a molecular weight of 934.73 g/mol, XLogP of -8.45, 23 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,3S,4S,5S,6S)-6-[3-[[(2S)-5-amino-2-[[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyacetyl]amino]pentanoyl]amino]propoxy]-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 71579585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).