[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate

C38H48N2O20 — CID 86731923

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H48N2O20/c1-17(41)51-15-29-35(55-21(5)45)37(57-23(7)47)33(53-19(3)43)27(59-29)13-31(49)39-25-10-9-11-26(12-25)40-32(50)14-28-34(54-20(4)44)38(58-24(8)48)36(56-22(6)46)30(60-28)16-52-18(2)42/h9-12,27-30,33-38H,13-16H2,1-8H3,(H,39,49)(H,40,50)/t27-,28-,29-,30-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyTZKUCQOBPKZKIM-GEQAXURYSA-N
MW852.80 g/mol
LogP0.60
Rot. Bonds16

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate (PubChem CID 86731923) has the molecular formula C38H48N2O20 and a molecular weight of 852.80 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
PubChem CID86731923
Molecular FormulaC38H48N2O20
Molecular Weight852.80 g/mol
Exact Mass852.28
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H48N2O20/c1-17(41)51-15-29-35(55-21(5)45)37(57-23(7)47)33(53-19(3)43)27(59-29)13-31(49)39-25-10-9-11-26(12-25)40-32(50)14-28-34(54-20(4)44)38(58-24(8)48)36(56-22(6)46)30(60-28)16-52-18(2)42/h9-12,27-30,33-38H,13-16H2,1-8H3,(H,39,49)(H,40,50)/t27-,28-,29-,30-,33-,34-,35-,36-,37-,38-/m1/s1
InChIKeyTZKUCQOBPKZKIM-GEQAXURYSA-N
XLogP0.60
TPSA287.06 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.80
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 4279026
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(3-bromophenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 98213269
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(8-anilino-8-oxooctanoyl)amino]oxyoxan-2-yl]methyl acetate
CID 16681539
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 7152596
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate (CID 86731923) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate?
The InChIKey is TZKUCQOBPKZKIM-GEQAXURYSA-N. The full InChI is InChI=1S/C38H48N2O20/c1-17(41)51-15-29-35(55-21(5)45)37(57-23(7)47)33(53-19(3)43)27(59-29)13-31(49)39-25-10-9-11-26(12-25)40-32(50)14-28-34(54-20(4)44)38(58-24(8)48)36(56-22(6)46)30(60-28)16-52-18(2)42/h9-12,27-30,33-38H,13-16H2,1-8H3,(H,39,49)(H,40,50)/t27-,28-,29-,30-,33-,34-,35-,36-,37-,38-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate has a molecular weight of 852.80 g/mol, XLogP of 0.60, 16 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-oxo-2-[3-[[2-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetyl]amino]anilino]ethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86731923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).