[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate

C38H60N2O19S2 — CID 158116422

IUPAC[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate
SMILES[H]/N=C/OCC1C(O)CC(OC=O)(OCC2OC(OC(C(O)CO)C(O)C(O)CCc3cccc(NC(=O)CCCCC4CCSS4)c3)C(O)C(O)C2O)OC1C(O)C(O)CO
InChIInChI=1S/C38H60N2O19S2/c39-18-54-16-23-25(45)13-38(56-19-43,59-35(23)31(50)26(46)14-41)55-17-28-32(51)33(52)34(53)37(57-28)58-36(27(47)15-42)30(49)24(44)9-8-20-4-3-5-21(12-20)40-29(48)7-2-1-6-22-10-11-60-61-22/h3-5,12,18-19,22-28,30-37,39,41-42,44-47,49-53H,1-2,6-11,13-17H2,(H,40,48)/b39-18+
InChIKeyFRBHSFFOLFIATH-KZEIVMGFSA-N
MW913.03 g/mol
LogP-2.51
Rot. Bonds26

About [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate

[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate (PubChem CID 158116422) has the molecular formula C38H60N2O19S2 and a molecular weight of 913.03 g/mol. Its IUPAC name is [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate.

Molecular Properties

Compound Name[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate
PubChem CID158116422
Molecular FormulaC38H60N2O19S2
Molecular Weight913.03 g/mol
Exact Mass912.32
IUPAC Name[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate
SMILES[H]/N=C/OCC1C(O)CC(OC=O)(OCC2OC(OC(C(O)CO)C(O)C(O)CCc3cccc(NC(=O)CCCCC4CCSS4)c3)C(O)C(O)C2O)OC1C(O)C(O)CO
InChIInChI=1S/C38H60N2O19S2/c39-18-54-16-23-25(45)13-38(56-19-43,59-35(23)31(50)26(46)14-41)55-17-28-32(51)33(52)34(53)37(57-28)58-36(27(47)15-42)30(49)24(44)9-8-20-4-3-5-21(12-20)40-29(48)7-2-1-6-22-10-11-60-61-22/h3-5,12,18-19,22-28,30-37,39,41-42,44-47,49-53H,1-2,6-11,13-17H2,(H,40,48)/b39-18+
InChIKeyFRBHSFFOLFIATH-KZEIVMGFSA-N
XLogP-2.51
TPSA347.93 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.03
LogP ≤ 5-2.51
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate with MolForge

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Related Compounds

4-[3-(3-aminoanilino)-3-oxopropyl]-N,N'-bis(3-aminophenyl)-4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]heptanediamide;5-(dithiolan-3-yl)-N-[2-oxo-2-[[4-oxo-4-[3-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]anilino]butyl]amino]ethyl]pentanamide
CID 159790227
N-[3-[[2-acetamido-4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexyl]amino]phenyl]-5-(dithiolan-3-yl)pentanamide
CID 90260141
N-[2-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]ethyl]-4-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]benzamide
CID 59025285
[3-[[4-[4-[2-carboxy-4-hydroxy-5-(methoxymethylideneamino)-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexyl]amino]phenyl]-[4-(dithiolan-3-yl)butyl]-(oxomethylidene)azanium
CID 59025281
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 118726728
(2R,4S,5R,6R)-6-[(1S,2R)-2-[(2S,4S,5R,6R)-2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5S)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 176512465
N-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]benzamide
CID 60517095
sodium N-[(2R,3R,4S,6R)-6-carboxy-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl]oxyoxan-2-yl]methoxy]oxan-3-yl]ethanimidate
CID 175687852
5-[(3R)-dithiolan-3-yl]-N-[3-(2H-tetrazol-5-yl)phenyl]pentanamide
CID 95908828
trisodium;(2S,3R,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-5-hydroxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-4-sulfonatooxyoxane-2-carboxylate
CID 118726741
5-[(3R)-dithiolan-3-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylpentanamide
CID 9150694
(2R,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-[3-[5-(dithiolan-3-yl)pentanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-3-(sulfonatoamino)oxan-2-yl]oxy-5-sulfonatooxyoxane-2-carboxylate
CID 91930134

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?
The IUPAC name of [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate (CID 158116422) is [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate.
What is the SMILES notation for [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?
The canonical SMILES for [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate is [H]/N=C/OCC1C(O)CC(OC=O)(OCC2OC(OC(C(O)CO)C(O)C(O)CCc3cccc(NC(=O)CCCCC4CCSS4)c3)C(O)C(O)C2O)OC1C(O)C(O)CO.
What is the InChIKey of [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?
The InChIKey is FRBHSFFOLFIATH-KZEIVMGFSA-N. The full InChI is InChI=1S/C38H60N2O19S2/c39-18-54-16-23-25(45)13-38(56-19-43,59-35(23)31(50)26(46)14-41)55-17-28-32(51)33(52)34(53)37(57-28)58-36(27(47)15-42)30(49)24(44)9-8-20-4-3-5-21(12-20)40-29(48)7-2-1-6-22-10-11-60-61-22/h3-5,12,18-19,22-28,30-37,39,41-42,44-47,49-53H,1-2,6-11,13-17H2,(H,40,48)/b39-18+.
What are the key properties of [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate?
[2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate has a molecular weight of 913.03 g/mol, XLogP of -2.51, 26 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[7-[3-[5-(dithiolan-3-yl)pentanoylamino]phenyl]-1,2,4,5-tetrahydroxyheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(methanimidoyloxymethyl)-6-(1,2,3-trihydroxypropyl)oxan-2-yl] formate is sourced from PubChem (CID 158116422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).