methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

C40H37N3O11S — CID 101122344

IUPACmethyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C40H37N3O11S/c1-25-19-21-30(22-20-25)55-40(39(48)49-3)23-31(51-26(2)44)33(42-43-41)35(54-40)34(53-38(47)29-17-11-6-12-18-29)32(52-37(46)28-15-9-5-10-16-28)24-50-36(45)27-13-7-4-8-14-27/h4-22,31-35H,23-24H2,1-3H3/t31-,32+,33+,34+,35+,40-/m0/s1
InChIKeyFYWAXRCMQIVOEJ-FWRHVKRUSA-N
MW767.81 g/mol
LogP6.66
Rot. Bonds14

About methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate (PubChem CID 101122344) has the molecular formula C40H37N3O11S and a molecular weight of 767.81 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
PubChem CID101122344
Molecular FormulaC40H37N3O11S
Molecular Weight767.81 g/mol
Exact Mass767.21
IUPAC Namemethyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1
InChIInChI=1S/C40H37N3O11S/c1-25-19-21-30(22-20-25)55-40(39(48)49-3)23-31(51-26(2)44)33(42-43-41)35(54-40)34(53-38(47)29-17-11-6-12-18-29)32(52-37(46)28-15-9-5-10-16-28)24-50-36(45)27-13-7-4-8-14-27/h4-22,31-35H,23-24H2,1-3H3/t31-,32+,33+,34+,35+,40-/m0/s1
InChIKeyFYWAXRCMQIVOEJ-FWRHVKRUSA-N
XLogP6.66
TPSA189.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.81
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate with MolForge

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Related Compounds

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,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)-4-acetyloxy-5-(diacetylamino)-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11467742
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-6-[(1S,2R)-2,3-diacetyloxy-1-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
CID 100988212
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S)-3-[(2R,3R,4S,6R)-3-azido-4-(4-chlorobenzoyl)oxy-6-methoxy-6-methoxycarbonyloxan-2-yl]-2,3-bis[(4-chlorobenzoyl)oxy]propoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177483365
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 (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)-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 (2R,4S,5R,6R)-4-acetyloxy-5-azido-2-cyclohexyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 101362491
methyl (2S,4R,5R)-4-acetyloxy-6-(3-acetyloxypentan-2-yl)-5-methyl-2-phenylsulfanyloxane-2-carboxylate
CID 122416954
methyl (2R,4R,5R,6R)-4,5-diacetyloxy-6-[(1R)-1-acetyloxy-2-hydroxyethyl]-2-phenylsulfanyloxane-2-carboxylate
CID 101180163
methyl (2R,4S,5R,6R)-5-amino-6-[(1R,2R)-3-azido-1,2-dihydroxypropyl]-4-hydroxy-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 164575030

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The IUPAC name of 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) is methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(Sc2ccc(C)cc2)C[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]([C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)OC(=O)c2ccccc2)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
The InChIKey is FYWAXRCMQIVOEJ-FWRHVKRUSA-N. The full InChI is InChI=1S/C40H37N3O11S/c1-25-19-21-30(22-20-25)55-40(39(48)49-3)23-31(51-26(2)44)33(42-43-41)35(54-40)34(53-38(47)29-17-11-6-12-18-29)32(52-37(46)28-15-9-5-10-16-28)24-50-36(45)27-13-7-4-8-14-27/h4-22,31-35H,23-24H2,1-3H3/t31-,32+,33+,34+,35+,40-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate has a molecular weight of 767.81 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-4-acetyloxy-5-azido-2-(4-methylphenyl)sulfanyl-6-[(1S,2R)-1,2,3-tribenzoyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101122344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).