[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate

C42H62N6O27 — CID 172953923

IUPAC[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)NC(/C=N/O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(O)COC(C)=O.CC(=O)NC1/C(=N/O)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)NC1/C(=N/O)O[C@H](C(COC(C)=O)OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/2C14H20N2O9.C14H22N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21;1-6(17)15-11-13(24-9(4)20)12(25-14(11)16-21)10(23-8(3)19)5-22-7(2)18;1-7(17)16-11(5-15-22)13(24-9(3)19)14(25-10(4)20)12(21)6-23-8(2)18/h2*10-13,21H,5H2,1-4H3,(H,15,17);5,11-14,21-22H,6H2,1-4H3,(H,16,17)/b2*16-14-;15-5+/t2*10?,11?,12-,13-;11?,12?,13-,14-/m111/s1
InChIKeyPHAWJHIFRIPKPD-AUZJVLLKSA-N
MW1082.97 g/mol
LogP-3.05
Rot. Bonds20

About [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate

[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate (PubChem CID 172953923) has the molecular formula C42H62N6O27 and a molecular weight of 1082.97 g/mol. Its IUPAC name is [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
PubChem CID172953923
Molecular FormulaC42H62N6O27
Molecular Weight1082.97 g/mol
Exact Mass1082.37
IUPAC Name[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
SMILESCC(=O)NC(/C=N/O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(O)COC(C)=O.CC(=O)NC1/C(=N/O)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)NC1/C(=N/O)O[C@H](C(COC(C)=O)OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/2C14H20N2O9.C14H22N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21;1-6(17)15-11-13(24-9(4)20)12(25-14(11)16-21)10(23-8(3)19)5-22-7(2)18;1-7(17)16-11(5-15-22)13(24-9(3)19)14(25-10(4)20)12(21)6-23-8(2)18/h2*10-13,21H,5H2,1-4H3,(H,15,17);5,11-14,21-22H,6H2,1-4H3,(H,16,17)/b2*16-14-;15-5+/t2*10?,11?,12-,13-;11?,12?,13-,14-/m111/s1
InChIKeyPHAWJHIFRIPKPD-AUZJVLLKSA-N
XLogP-3.05
TPSA460.46 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.97
LogP ≤ 5-3.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-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

(5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl)methyl acetate
CID 74602640
[(2R,3S,4R,5R,6E)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate
CID 10872097
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5Z)-3,4-diacetyloxy-5-(bromomethylidene)oxolan-2-yl]ethyl] acetate
CID 101202873
[(2R)-2-acetyloxy-2-[(2S,3S,4R)-3,4,5-triacetyloxyoxolan-2-yl]ethyl] acetate
CID 11954776
[2-acetyloxy-2-(3,4-diacetyloxy-5-hydroxyoxolan-2-yl)ethyl] acetate
CID 85216119
[(2R)-2-acetyloxy-2-[(2R,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]ethyl] acetate
CID 23235835
[(2R,3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-[(4-nitrophenyl)carbamoyloxyimino]oxan-2-yl]methyl acetate
CID 131852794
[(2S,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 98172577
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 11474711
[(2R,3R,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 124525771
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate
CID 54108974

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The IUPAC name of [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate (CID 172953923) is [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate.
What is the SMILES notation for [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The canonical SMILES for [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate is CC(=O)NC(/C=N/O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(O)COC(C)=O.CC(=O)NC1/C(=N/O)OC(COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)NC1/C(=N/O)O[C@H](C(COC(C)=O)OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
The InChIKey is PHAWJHIFRIPKPD-AUZJVLLKSA-N. The full InChI is InChI=1S/2C14H20N2O9.C14H22N2O9/c1-6(17)15-11-13(24-9(4)20)12(23-8(3)19)10(5-22-7(2)18)25-14(11)16-21;1-6(17)15-11-13(24-9(4)20)12(25-14(11)16-21)10(23-8(3)19)5-22-7(2)18;1-7(17)16-11(5-15-22)13(24-9(3)19)14(25-10(4)20)12(21)6-23-8(2)18/h2*10-13,21H,5H2,1-4H3,(H,15,17);5,11-14,21-22H,6H2,1-4H3,(H,16,17)/b2*16-14-;15-5+/t2*10?,11?,12-,13-;11?,12?,13-,14-/m111/s1.
What are the key properties of [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate?
[2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate has a molecular weight of 1082.97 g/mol, XLogP of -3.05, 20 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3R,5Z)-4-acetamido-3-acetyloxy-5-hydroxyiminooxolan-2-yl]-2-acetyloxyethyl] acetate;[(3R,4R,6E)-5-acetamido-3,4-diacetyloxy-2-hydroxy-6-hydroxyiminohexyl] acetate;[(3S,4R,6Z)-5-acetamido-3,4-diacetyloxy-6-hydroxyiminooxan-2-yl]methyl acetate is sourced from PubChem (CID 172953923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).