methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C79H75NO27S — CID 101405095

IUPACmethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@H](Sc4ccccc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C79H75NO27S/c1-45(81)95-43-59(98-47(3)83)63(99-48(4)84)65-61(80-70(86)55-38-24-25-39-56(55)71(80)87)57(97-46(2)82)40-79(106-65,78(92)93-5)107-66-62(85)58(42-94-41-49-26-12-6-13-27-49)100-76(68(66)103-74(90)52-32-18-9-19-33-52)105-67-64(102-73(89)51-30-16-8-17-31-51)60(44-96-72(88)50-28-14-7-15-29-50)101-77(108-54-36-22-11-23-37-54)69(67)104-75(91)53-34-20-10-21-35-53/h6-39,57-69,76-77,85H,40-44H2,1-5H3/t57-,58+,59+,60+,61+,62-,63+,64+,65+,66-,67-,68+,69+,76-,77-,79-/m0/s1
InChIKeyBPKNKWYIINOVQV-BZQKKMRDSA-N
MW1502.52 g/mol
LogP7.79
Rot. Bonds28

About methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 101405095) has the molecular formula C79H75NO27S and a molecular weight of 1502.52 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID101405095
Molecular FormulaC79H75NO27S
Molecular Weight1502.52 g/mol
Exact Mass1501.42
IUPAC Namemethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@H](Sc4ccccc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C79H75NO27S/c1-45(81)95-43-59(98-47(3)83)63(99-48(4)84)65-61(80-70(86)55-38-24-25-39-56(55)71(80)87)57(97-46(2)82)40-79(106-65,78(92)93-5)107-66-62(85)58(42-94-41-49-26-12-6-13-27-49)100-76(68(66)103-74(90)52-32-18-9-19-33-52)105-67-64(102-73(89)51-30-16-8-17-31-51)60(44-96-72(88)50-28-14-7-15-29-50)101-77(108-54-36-22-11-23-37-54)69(67)104-75(91)53-34-20-10-21-35-53/h6-39,57-69,76-77,85H,40-44H2,1-5H3/t57-,58+,59+,60+,61+,62-,63+,64+,65+,66-,67-,68+,69+,76-,77-,79-/m0/s1
InChIKeyBPKNKWYIINOVQV-BZQKKMRDSA-N
XLogP7.79
TPSA349.69 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001502.52
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate 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

methyl 6-[3-benzoyloxy-5-hydroxy-2-(4-methylphenyl)sulfanyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-2-oxo-4-[(1S,2R)-1,2,3-tris[(2-chloroacetyl)oxy]propyl]-3a,4,7,7a-tetrahydro-3H-pyrano[3,4-d][1,3]oxazole-6-carboxylate
CID 175872637
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3S,4R,5R,6S)-4-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11073263
methyl (2S,4S,5R,6R)-4-acetyloxy-5-isothiocyanato-2-[(2R,3R,4S,5S,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 132917157
methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 102480872
benzyl (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-(2-chloroacetyl)oxy-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-4-yl]oxy-4-acetyloxy-6-[(1S,2R)-1,3-diacetyloxy-2-carboxyoxypropyl]oxane-2-carboxylate
CID 71469780
methyl (2R,4R,5R)-5-acetamido-4-acetyloxy-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 89469364
[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 56931523
2-[2-[2-[2-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-methoxycarbonyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxan-2-yl]oxy-3,5-diacetyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylazanium chloride
CID 10654031
benzyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-2-(benzoyloxymethyl)-6-[(2R,3R,4R,5R,6R)-3-hydroxy-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]oxymethyl]-5-[(2,2,2-trichloroacetyl)amino]-6-(2-trimethylsilylethoxy)oxan-4-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 25224070
[(2R,3R,4S,5S,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-3,5-dibenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl benzoate
CID 132577651
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
CID 53355851
methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6S,7R,8S,8aS)-7-benzoyloxy-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-[(2,2,2-trichloroacetyl)amino]oxane-2-carboxylate
CID 25098574

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 101405095) is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](O[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@H](Sc4ccccc4)O[C@H](COC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)C[C@H](OC(C)=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is BPKNKWYIINOVQV-BZQKKMRDSA-N. The full InChI is InChI=1S/C79H75NO27S/c1-45(81)95-43-59(98-47(3)83)63(99-48(4)84)65-61(80-70(86)55-38-24-25-39-56(55)71(80)87)57(97-46(2)82)40-79(106-65,78(92)93-5)107-66-62(85)58(42-94-41-49-26-12-6-13-27-49)100-76(68(66)103-74(90)52-32-18-9-19-33-52)105-67-64(102-73(89)51-30-16-8-17-31-51)60(44-96-72(88)50-28-14-7-15-29-50)101-77(108-54-36-22-11-23-37-54)69(67)104-75(91)53-34-20-10-21-35-53/h6-39,57-69,76-77,85H,40-44H2,1-5H3/t57-,58+,59+,60+,61+,62-,63+,64+,65+,66-,67-,68+,69+,76-,77-,79-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1502.52 g/mol, XLogP of 7.79, 28 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101405095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).