[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

C54H73N3O21Si — CID 177466548

IUPAC[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1OC([C@H](OCC=C)C(N)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[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](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C54H73N3O21Si/c1-13-25-66-48(50(55)65)46-47(73-35(9)64)49(53(77-46)67-26-14-2)78-52-41(57-30(4)59)45(72-34(8)63)43(39(75-52)28-69-79(54(10,11)12,36-21-17-15-18-22-36)37-23-19-16-20-24-37)76-51-40(56-29(3)58)44(71-33(7)62)42(70-32(6)61)38(74-51)27-68-31(5)60/h13-24,38-49,51-53H,1-2,25-28H2,3-12H3,(H2,55,65)(H,56,58)(H,57,59)/t38-,39-,40-,41-,42-,43-,44-,45-,46?,47+,48+,49-,51+,52+,53-/m1/s1
InChIKeyBOBLKQVCDHLENG-RHTZZJBYSA-N
MW1128.26 g/mol
LogP1.07
Rot. Bonds25

About [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 177466548) has the molecular formula C54H73N3O21Si and a molecular weight of 1128.26 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
PubChem CID177466548
Molecular FormulaC54H73N3O21Si
Molecular Weight1128.26 g/mol
Exact Mass1127.45
IUPAC Name[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate
SMILESC=CCO[C@@H]1OC([C@H](OCC=C)C(N)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[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](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C54H73N3O21Si/c1-13-25-66-48(50(55)65)46-47(73-35(9)64)49(53(77-46)67-26-14-2)78-52-41(57-30(4)59)45(72-34(8)63)43(39(75-52)28-69-79(54(10,11)12,36-21-17-15-18-22-36)37-23-19-16-20-24-37)76-51-40(56-29(3)58)44(71-33(7)62)42(70-32(6)61)38(74-51)27-68-31(5)60/h13-24,38-49,51-53H,1-2,25-28H2,3-12H3,(H2,55,65)(H,56,58)(H,57,59)/t38-,39-,40-,41-,42-,43-,44-,45-,46?,47+,48+,49-,51+,52+,53-/m1/s1
InChIKeyBOBLKQVCDHLENG-RHTZZJBYSA-N
XLogP1.07
TPSA306.63 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001128.26
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 177466548) is [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is C=CCO[C@@H]1OC([C@H](OCC=C)C(N)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[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](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is BOBLKQVCDHLENG-RHTZZJBYSA-N. The full InChI is InChI=1S/C54H73N3O21Si/c1-13-25-66-48(50(55)65)46-47(73-35(9)64)49(53(77-46)67-26-14-2)78-52-41(57-30(4)59)45(72-34(8)63)43(39(75-52)28-69-79(54(10,11)12,36-21-17-15-18-22-36)37-23-19-16-20-24-37)76-51-40(56-29(3)58)44(71-33(7)62)42(70-32(6)61)38(74-51)27-68-31(5)60/h13-24,38-49,51-53H,1-2,25-28H2,3-12H3,(H2,55,65)(H,56,58)(H,57,59)/t38-,39-,40-,41-,42-,43-,44-,45-,46?,47+,48+,49-,51+,52+,53-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1128.26 g/mol, XLogP of 1.07, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3R,4S)-4-acetyloxy-5-[(1S)-2-amino-2-oxo-1-prop-2-enoxyethyl]-2-prop-2-enoxyoxolan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl]oxy-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 177466548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).