[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C55H77NO12Si2 — CID 11083609

IUPAC[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H77NO12Si2/c1-39(57)56-47-50(64-40(2)58)49(68-70(9,10)55(3,4)5)46(38-60-34-42-25-17-12-18-26-42)65-53(47)67-51-48(62-35-43-27-19-13-20-28-43)45(37-59-33-41-23-15-11-16-24-41)66-54(61-31-32-69(6,7)8)52(51)63-36-44-29-21-14-22-30-44/h11-30,45-54H,31-38H2,1-10H3,(H,56,57)/t45-,46-,47-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyJGQGSPQKLWSELM-JEAIBGSLSA-N
MW1000.39 g/mol
LogP9.61
Rot. Bonds24

About [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 11083609) has the molecular formula C55H77NO12Si2 and a molecular weight of 1000.39 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID11083609
Molecular FormulaC55H77NO12Si2
Molecular Weight1000.39 g/mol
Exact Mass999.50
IUPAC Name[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)=O
InChIInChI=1S/C55H77NO12Si2/c1-39(57)56-47-50(64-40(2)58)49(68-70(9,10)55(3,4)5)46(38-60-34-42-25-17-12-18-26-42)65-53(47)67-51-48(62-35-43-27-19-13-20-28-43)45(37-59-33-41-23-15-11-16-24-41)66-54(61-31-32-69(6,7)8)52(51)63-36-44-29-21-14-22-30-44/h11-30,45-54H,31-38H2,1-10H3,(H,56,57)/t45-,46-,47-,48+,49-,50-,51+,52-,53+,54-/m1/s1
InChIKeyJGQGSPQKLWSELM-JEAIBGSLSA-N
XLogP9.61
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001000.39
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] 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

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
alpha-Normuramic acid, N-acetyl-1-O-(phenylmethyl)-4,6-O-(phenylmethylene)-(9CI)
CID 3123213
alpha-D-Glucopyranose, 2-(acetylamino)-2-deoxy-6-O-(triphenylmethyl)-, 1,3,4-triacetate
CID 2817438
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-6-prop-2-enoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 11273307
Methyl 2-((7-acetamido-6-(benzyloxy)-2,2-dimethylhexahydropyrano[3,2-d][1,3]dioxin-8-yl)oxy)propanoate
CID 4912949
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
Gal(b1-3)GlcNAc(b1-3)Gal(b1-4)Glc(b)-O-Bn
CID 46226516
(2S,3S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730447
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730448
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
CID 118730449
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
CID 118730450
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-4-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]pentanamide
CID 118730452

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 11083609) is [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O[C@@H](OCC[Si](C)(C)C)[C@@H]2OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is JGQGSPQKLWSELM-JEAIBGSLSA-N. The full InChI is InChI=1S/C55H77NO12Si2/c1-39(57)56-47-50(64-40(2)58)49(68-70(9,10)55(3,4)5)46(38-60-34-42-25-17-12-18-26-42)65-53(47)67-51-48(62-35-43-27-19-13-20-28-43)45(37-59-33-41-23-15-11-16-24-41)66-54(61-31-32-69(6,7)8)52(51)63-36-44-29-21-14-22-30-44/h11-30,45-54H,31-38H2,1-10H3,(H,56,57)/t45-,46-,47-,48+,49-,50-,51+,52-,53+,54-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 1000.39 g/mol, XLogP of 9.61, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-5-[tert-butyl(dimethyl)silyl]oxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 11083609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).