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

C41H46N2O13S — CID 164574964

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C41H46N2O13S/c1-24-12-18-32(19-13-24)57-41(40(50)51-6)21-33(53-26(3)45)37(43-36(49)23-52-25(2)44)39(56-41)38(55-28(5)47)34(54-27(4)46)22-42-35(48)20-29-14-16-31(17-15-29)30-10-8-7-9-11-30/h7-19,33-34,37-39H,20-23H2,1-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41-/m0/s1
InChIKeyYKNUDXJTYBHLCJ-AGAUPSLOSA-N
MW806.89 g/mol
LogP3.61
Rot. Bonds16

About 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

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 (PubChem CID 164574964) has the molecular formula C41H46N2O13S and a molecular weight of 806.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID164574964
Molecular FormulaC41H46N2O13S
Molecular Weight806.89 g/mol
Exact Mass806.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1
InChIInChI=1S/C41H46N2O13S/c1-24-12-18-32(19-13-24)57-41(40(50)51-6)21-33(53-26(3)45)37(43-36(49)23-52-25(2)44)39(56-41)38(55-28(5)47)34(54-27(4)46)22-42-35(48)20-29-14-16-31(17-15-29)30-10-8-7-9-11-30/h7-19,33-34,37-39H,20-23H2,1-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41-/m0/s1
InChIKeyYKNUDXJTYBHLCJ-AGAUPSLOSA-N
XLogP3.61
TPSA198.93 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.89
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethylsulfanyl]oxane-2-carboxylate
CID 164574991
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,6S)-5-acetamido-4-acetyloxy-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 124577919
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 (2R,4S,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-dec-9-ynoxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-chlorophenyl)acetyl]amino]propyl]oxane-2-carboxylate
CID 176648982
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 (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
CID 101122344
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(2R)-1,2-diacetyloxy-3-[(4-chlorobenzoyl)amino]propyl]-2-[2-(2-prop-2-ynoxyethoxy)ethoxy]oxane-2-carboxylate
CID 176648894
methyl (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-[(2R,3S)-2,3-diacetyloxy-3-[(2R,3R,4S,6S)-4-acetyloxy-3-azido-6-methoxycarbonyl-6-(4-methylphenyl)sulfanyloxan-2-yl]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101122347
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](CNC(=O)Cc2ccc(-c3ccccc3)cc2)OC(C)=O)O1.
What is the InChIKey of 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?
The InChIKey is YKNUDXJTYBHLCJ-AGAUPSLOSA-N. The full InChI is InChI=1S/C41H46N2O13S/c1-24-12-18-32(19-13-24)57-41(40(50)51-6)21-33(53-26(3)45)37(43-36(49)23-52-25(2)44)39(56-41)38(55-28(5)47)34(54-27(4)46)22-42-35(48)20-29-14-16-31(17-15-29)30-10-8-7-9-11-30/h7-19,33-34,37-39H,20-23H2,1-6H3,(H,42,48)(H,43,49)/t33-,34+,37+,38+,39+,41-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 806.89 g/mol, XLogP of 3.61, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164574964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).