[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate

C49H68N4O17Si — CID 102443180

IUPAC[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]2COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H68N4O17Si/c1-30(54)24-25-40(60)69-45-43(64-33(4)57)39(29-63-71(49(7,8)9,36-20-14-12-15-21-36)37-22-16-13-17-23-37)68-48(46(45)66-35(6)59)70-42-38(28-62-32(3)56)67-47(61-27-19-11-10-18-26-51-53-50)41(52-31(2)55)44(42)65-34(5)58/h12-17,20-23,38-39,41-48H,10-11,18-19,24-29H2,1-9H3,(H,52,55)/t38-,39-,41-,42-,43+,44-,45+,46-,47-,48+/m1/s1
InChIKeyFSQPLUFOIRBENX-NBBDBODZSA-N
MW1013.18 g/mol
LogP4.43
Rot. Bonds25

About [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate

[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate (PubChem CID 102443180) has the molecular formula C49H68N4O17Si and a molecular weight of 1013.18 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
PubChem CID102443180
Molecular FormulaC49H68N4O17Si
Molecular Weight1013.18 g/mol
Exact Mass1012.43
IUPAC Name[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]2COC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C49H68N4O17Si/c1-30(54)24-25-40(60)69-45-43(64-33(4)57)39(29-63-71(49(7,8)9,36-20-14-12-15-21-36)37-22-16-13-17-23-37)68-48(46(45)66-35(6)59)70-42-38(28-62-32(3)56)67-47(61-27-19-11-10-18-26-51-53-50)41(52-31(2)55)44(42)65-34(5)58/h12-17,20-23,38-39,41-48H,10-11,18-19,24-29H2,1-9H3,(H,52,55)/t38-,39-,41-,42-,43+,44-,45+,46-,47-,48+/m1/s1
InChIKeyFSQPLUFOIRBENX-NBBDBODZSA-N
XLogP4.43
TPSA272.58 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.18
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate with MolForge

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Related Compounds

[(2R,3R,4S,5S,6R)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-acetamido-6-(6-azidohexoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate
CID 139261182
Gal2Ac3Ac4Ac6Ac(b1-4)[TBDPS(-6)]GlcNAc(b)-N3
CID 162406393
N-[(4aR,6S,7R,8R,8aS)-2,2-ditert-butyl-8-[tert-butyl(diphenyl)silyl]oxy-6-propan-2-yloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-7-yl]-2,2,2-trifluoroacetamide
CID 177474340
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
CID 71130913
[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-2-yl]methyl acetate
CID 71130914
[(2S,3R,4S,5R,6R)-5-acetamido-6-[2-[2-[2-[tert-butyl(diphenyl)silyl]oxyethoxy]ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6R)-5-acetamido-6-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 161548451
[5-Acetamido-3,4-diacetyloxy-6-[7-[hydroxy(diphenyl)silyl]-7-methyloctoxy]oxan-2-yl]methyl acetate
CID 168106416
methyl 12-[[(2S,3R,4R,5S,6R)-2-[tert-butyl(diphenyl)silyl]oxy-4,5-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-6-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]oxan-3-yl]amino]-12-oxododecanoate
CID 171480518
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[hydroxy(diphenyl)silyl]-4-methylpentoxy]oxan-2-yl]methyl acetate
CID 173631188
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[4-[hydroxy(diphenyl)silyl]-4-methylpentoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 173631194
(3R)-4-[(2S,3S,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
CID 174059250
(3R)-4-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-hydroxyoxan-2-yl]oxy-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]butanoic acid
CID 174059251

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate (CID 102443180) is [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H](OCCCCCCN=[N+]=[N-])O[C@@H]2COC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
The InChIKey is FSQPLUFOIRBENX-NBBDBODZSA-N. The full InChI is InChI=1S/C49H68N4O17Si/c1-30(54)24-25-40(60)69-45-43(64-33(4)57)39(29-63-71(49(7,8)9,36-20-14-12-15-21-36)37-22-16-13-17-23-37)68-48(46(45)66-35(6)59)70-42-38(28-62-32(3)56)67-47(61-27-19-11-10-18-26-51-53-50)41(52-31(2)55)44(42)65-34(5)58/h12-17,20-23,38-39,41-48H,10-11,18-19,24-29H2,1-9H3,(H,52,55)/t38-,39-,41-,42-,43+,44-,45+,46-,47-,48+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate?
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate has a molecular weight of 1013.18 g/mol, XLogP of 4.43, 25 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-2-(acetyloxymethyl)-6-(6-azidohexoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 102443180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).