[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

C92H111NO29 — CID 11126147

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (PubChem CID 11126147) has the molecular formula C92H111NO29 and a molecular weight of 1694.88 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 11126147
• Molecular Formula: C92H111NO29
• Molecular Weight: 1694.88 g/mol
• Exact Mass: 1693.72
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
• SMILES: CC(=O)CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)C(N3C(=O)c4ccccc4C3=O)[C@H](O[C@H]3[C@@H](O)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]4[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc5ccccc5)O[C@@H]4COC(=O)C(C)(C)C)[C@@H]3O)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OC(=O)CCC(C)=O)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C92H111NO29/c1-54(94)41-43-67(96)107-52-66-74(108-46-57-31-19-13-20-32-57)79(118-68(97)44-42-55(2)95)80(110-48-59-35-23-15-24-36-59)86(117-66)120-75-64(50-106-45-56-29-17-12-18-30-56)115-83(69(76(75)109-47-58-33-21-14-22-34-58)93-81(101)61-39-27-28-40-62(61)82(93)102)121-77-70(98)63(51-112-87(103)90(3,4)5)114-84(72(77)100)119-73-65(53-113-88(104)91(6,7)8)116-85(111-49-60-37-25-16-26-38-60)78(71(73)99)122-89(105)92(9,10)11/h12-40,63-66,69-80,83-86,98-100H,41-53H2,1-11H3/t63-,64-,65-,66-,69?,70+,71+,72-,73-,74+,75-,76-,77+,78-,79+,80-,83+,84+,85-,86+/m1/s1
• InChIKey: XHDWMEFEOCQSKS-MLRPEOBQSA-N
• XLogP: 9.31
• TPSA: 374.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1694.88
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (CID 11126147) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is CC(=O)CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)C(N3C(=O)c4ccccc4C3=O)[C@H](O[C@H]3[C@@H](O)[C@@H](COC(=O)C(C)(C)C)O[C@@H](O[C@H]4[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@H](OCc5ccccc5)O[C@@H]4COC(=O)C(C)(C)C)[C@@H]3O)O[C@@H]2COCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OC(=O)CCC(C)=O)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is XHDWMEFEOCQSKS-MLRPEOBQSA-N. The full InChI is InChI=1S/C92H111NO29/c1-54(94)41-43-67(96)107-52-66-74(108-46-57-31-19-13-20-32-57)79(118-68(97)44-42-55(2)95)80(110-48-59-35-23-15-24-36-59)86(117-66)120-75-64(50-106-45-56-29-17-12-18-30-56)115-83(69(76(75)109-47-58-33-21-14-22-34-58)93-81(101)61-39-27-28-40-62(61)82(93)102)121-77-70(98)63(51-112-87(103)90(3,4)5)114-84(72(77)100)119-73-65(53-113-88(104)91(6,7)8)116-85(111-49-60-37-25-16-26-38-60)78(71(73)99)122-89(105)92(9,10)11/h12-40,63-66,69-80,83-86,98-100H,41-53H2,1-11H3/t63-,64-,65-,66-,69?,70+,71+,72-,73-,74+,75-,76-,77+,78-,79+,80-,83+,84+,85-,86+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 1694.88 g/mol, XLogP of 9.31, 37 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-5-(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(2,2-dimethylpropanoyloxymethyl)-3,5-dihydroxyoxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-(4-oxopentanoyloxy)-3,5-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 11126147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).