[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

C35H44N2O19 — CID 124893022

IUPAC[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3NC(C)=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44N2O19/c1-15(38)36-27-31(51-21(7)44)29(49-19(5)42)25(13-47-17(3)40)54-34(27)53-24-11-9-23(10-12-24)33(46)56-35-28(37-16(2)39)32(52-22(8)45)30(50-20(6)43)26(55-35)14-48-18(4)41/h9-12,25-32,34-35H,13-14H2,1-8H3,(H,36,38)(H,37,39)/t25-,26-,27+,28+,29+,30+,31-,32-,34-,35+/m1/s1
InChIKeyDWVXSCMRBMPTNF-RAPAWVELSA-N
MW796.73 g/mol
LogP-0.47
Rot. Bonds14

About [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate

[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 124893022) has the molecular formula C35H44N2O19 and a molecular weight of 796.73 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
PubChem CID124893022
Molecular FormulaC35H44N2O19
Molecular Weight796.73 g/mol
Exact Mass796.25
IUPAC Name[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
SMILESCC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3NC(C)=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C35H44N2O19/c1-15(38)36-27-31(51-21(7)44)29(49-19(5)42)25(13-47-17(3)40)54-34(27)53-24-11-9-23(10-12-24)33(46)56-35-28(37-16(2)39)32(52-22(8)45)30(50-20(6)43)26(55-35)14-48-18(4)41/h9-12,25-32,34-35H,13-14H2,1-8H3,(H,36,38)(H,37,39)/t25-,26-,27+,28+,29+,30+,31-,32-,34-,35+/m1/s1
InChIKeyDWVXSCMRBMPTNF-RAPAWVELSA-N
XLogP-0.47
TPSA269.99 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.73
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate with MolForge

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Related Compounds

[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-4-carboxylate
CID 124771043
[(2S,3S,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 11917921
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 10367344
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124772180
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[4-[(E)-3-(furan-2-yl)prop-2-enoyl]phenoxy]oxan-2-yl]methyl acetate
CID 124837285
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate (CID 124893022) is [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is CC(=O)N[C@@H]1[C@H](OC(=O)c2ccc(O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3NC(C)=O)cc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is DWVXSCMRBMPTNF-RAPAWVELSA-N. The full InChI is InChI=1S/C35H44N2O19/c1-15(38)36-27-31(51-21(7)44)29(49-19(5)42)25(13-47-17(3)40)54-34(27)53-24-11-9-23(10-12-24)33(46)56-35-28(37-16(2)39)32(52-22(8)45)30(50-20(6)43)26(55-35)14-48-18(4)41/h9-12,25-32,34-35H,13-14H2,1-8H3,(H,36,38)(H,37,39)/t25-,26-,27+,28+,29+,30+,31-,32-,34-,35+/m1/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate?
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 796.73 g/mol, XLogP of -0.47, 14 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 124893022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).