[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

C32H42N4O16 — CID 11803100

IUPAC[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C32H42N4O16/c1-14(37)34-24-28(48-19(6)42)27(22(12-45-16(3)39)50-31(24)36-30(44)21-9-8-10-33-11-21)52-32-25(35-15(2)38)29(49-20(7)43)26(47-18(5)41)23(51-32)13-46-17(4)40/h8-11,22-29,31-32H,12-13H2,1-7H3,(H,34,37)(H,35,38)(H,36,44)/t22-,23-,24-,25-,26-,27-,28-,29-,31-,32+/m1/s1
InChIKeyHCQFJCGOVIQOFN-FWQXSVHASA-N
MW738.70 g/mol
LogP-1.42
Rot. Bonds13

About [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (PubChem CID 11803100) has the molecular formula C32H42N4O16 and a molecular weight of 738.70 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
PubChem CID11803100
Molecular FormulaC32H42N4O16
Molecular Weight738.70 g/mol
Exact Mass738.26
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)c1cccnc1
InChIInChI=1S/C32H42N4O16/c1-14(37)34-24-28(48-19(6)42)27(22(12-45-16(3)39)50-31(24)36-30(44)21-9-8-10-33-11-21)52-32-25(35-15(2)38)29(49-20(7)43)26(47-18(5)41)23(51-32)13-46-17(4)40/h8-11,22-29,31-32H,12-13H2,1-7H3,(H,34,37)(H,35,38)(H,36,44)/t22-,23-,24-,25-,26-,27-,28-,29-,31-,32+/m1/s1
InChIKeyHCQFJCGOVIQOFN-FWQXSVHASA-N
XLogP-1.42
TPSA259.38 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.70
LogP ≤ 5-1.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525
[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] pyridine-4-carboxylate
CID 124771043
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
[(2R,3R,4S,5R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxy-5-fluorooxan-2-yl]methyl acetate
CID 10875954
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168830758
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(2S,3S,4S,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 3-hydroxybenzoate
CID 124893002
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-pyridin-2-ylsulfonyloxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 11967108

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate (CID 11803100) is [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)[C@@H](COC(C)=O)O[C@H]1NC(=O)c1cccnc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is HCQFJCGOVIQOFN-FWQXSVHASA-N. The full InChI is InChI=1S/C32H42N4O16/c1-14(37)34-24-28(48-19(6)42)27(22(12-45-16(3)39)50-31(24)36-30(44)21-9-8-10-33-11-21)52-32-25(35-15(2)38)29(49-20(7)43)26(47-18(5)41)23(51-32)13-46-17(4)40/h8-11,22-29,31-32H,12-13H2,1-7H3,(H,34,37)(H,35,38)(H,36,44)/t22-,23-,24-,25-,26-,27-,28-,29-,31-,32+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 738.70 g/mol, XLogP of -1.42, 13 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-acetyloxy-6-(pyridine-3-carbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11803100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).