[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

C79H98N2O33 — CID 10975377

About [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10975377) has the molecular formula C79H98N2O33 and a molecular weight of 1603.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 10975377
• Molecular Formula: C79H98N2O33
• Molecular Weight: 1603.63 g/mol
• Exact Mass: 1602.61
• IUPAC Name: [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](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](OC(C)=O)[C@@H](N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)O[C@@H]4COC(=O)C(C)(C)C)[C@@H]3OC(C)=O)O[C@@H]2COC(=O)C(C)(C)C)O[C@H](COC(=O)C(C)(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C79H98N2O33/c1-37(82)102-57-51(36-101-75(96)79(16,17)18)111-71(63(107-42(6)87)61(57)105-40(4)85)113-56-50(35-100-74(95)78(13,14)15)110-69(53(59(56)104-39(3)84)81-66(91)46-30-24-25-31-47(46)67(81)92)114-60-54(88)48(33-98-72(93)76(7,8)9)108-70(62(60)106-41(5)86)112-55-49(34-99-73(94)77(10,11)12)109-68(97-32-43-26-20-19-21-27-43)52(58(55)103-38(2)83)80-64(89)44-28-22-23-29-45(44)65(80)90/h19-31,48-63,68-71,88H,32-36H2,1-18H3/t48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,68-,69+,70+,71+/m1/s1
• InChIKey: UCGYLZBTHZCHJM-DZFCMCFDSA-N
• XLogP: 4.90
• TPSA: 431.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1603.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10975377) is [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2[C@H](OC(C)=O)[C@@H](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](OC(C)=O)[C@@H](N5C(=O)c6ccccc6C5=O)[C@H](OCc5ccccc5)O[C@@H]4COC(=O)C(C)(C)C)[C@@H]3OC(C)=O)O[C@@H]2COC(=O)C(C)(C)C)O[C@H](COC(=O)C(C)(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is UCGYLZBTHZCHJM-DZFCMCFDSA-N. The full InChI is InChI=1S/C79H98N2O33/c1-37(82)102-57-51(36-101-75(96)79(16,17)18)111-71(63(107-42(6)87)61(57)105-40(4)85)113-56-50(35-100-74(95)78(13,14)15)110-69(53(59(56)104-39(3)84)81-66(91)46-30-24-25-31-47(46)67(81)92)114-60-54(88)48(33-98-72(93)76(7,8)9)108-70(62(60)106-41(5)86)112-55-49(34-99-73(94)77(10,11)12)109-68(97-32-43-26-20-19-21-27-43)52(58(55)103-38(2)83)80-64(89)44-28-22-23-29-45(44)65(80)90/h19-31,48-63,68-71,88H,32-36H2,1-18H3/t48-,49-,50-,51-,52-,53-,54+,55-,56-,57-,58-,59-,60+,61+,62-,63-,68-,69+,70+,71+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?

[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 1603.63 g/mol, XLogP of 4.90, 25 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-5-acetyloxy-6-[(2R,3S,4R,5R,6R)-4-acetyloxy-2-(2,2-dimethylpropanoyloxymethyl)-5-(1,3-dioxoisoindol-2-yl)-6-phenylmethoxyoxan-3-yl]oxy-4-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-(2,2-dimethylpropanoyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10975377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).