methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C26H33NO12S — CID 124577919

IUPACmethyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H33NO12S/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,40-19-10-8-7-9-11-19)39-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24-,26+/m0/s1
InChIKeyNPLKOUSSDBQHEN-JRGUPUORSA-N
MW583.61 g/mol
LogP1.30
Rot. Bonds11

About methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 124577919) has the molecular formula C26H33NO12S and a molecular weight of 583.61 g/mol. Its IUPAC name is methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID124577919
Molecular FormulaC26H33NO12S
Molecular Weight583.61 g/mol
Exact Mass583.17
IUPAC Namemethyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C26H33NO12S/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,40-19-10-8-7-9-11-19)39-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24-,26+/m0/s1
InChIKeyNPLKOUSSDBQHEN-JRGUPUORSA-N
XLogP1.30
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101171937
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(4-methoxyphenyl)sulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10984949
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-(benzyldisulfanyl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132603620
methyl (2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-phenoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101370544
methyl (2S,5R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
CID 89196166
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 10722214
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11082544
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164574964
methyl (4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 12897688

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 124577919) is methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is NPLKOUSSDBQHEN-JRGUPUORSA-N. The full InChI is InChI=1S/C26H33NO12S/c1-14(28)27-22-20(36-16(3)30)12-26(25(33)34-6,40-19-10-8-7-9-11-19)39-24(22)23(38-18(5)32)21(37-17(4)31)13-35-15(2)29/h7-11,20-24H,12-13H2,1-6H3,(H,27,28)/t20-,21+,22+,23+,24-,26+/m0/s1.
What are the key properties of methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 583.61 g/mol, XLogP of 1.30, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 124577919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).