[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C87H104N2O28Si — CID 10606551

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10606551) has the molecular formula C87H104N2O28Si and a molecular weight of 1653.86 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10606551
• Molecular Formula: C87H104N2O28Si
• Molecular Weight: 1653.86 g/mol
• Exact Mass: 1652.65
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)C(C)=C(C)C3=O)[C@H](O[C@H]3[C@H]4O[C@@H](c5ccccc5)OC[C@H]4O[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](N5C(=O)C(C)=C(C)C5=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]4COCc4ccccc4)[C@@H]3OC(C)=O)O[C@@H]2COCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C87H104N2O28Si/c1-48-49(2)79(96)88(78(48)95)66-72(102-42-59-34-24-17-25-35-59)68(114-85-76(107-55(8)93)74(106-54(7)92)70(105-53(6)91)64(111-85)46-101-52(5)90)62(44-99-40-57-30-20-15-21-31-57)109-83(66)116-75-71-65(47-104-82(113-71)61-38-28-19-29-39-61)112-86(77(75)108-56(9)94)115-69-63(45-100-41-58-32-22-16-23-33-58)110-84(117-118(13,14)87(10,11)12)67(89-80(97)50(3)51(4)81(89)98)73(69)103-43-60-36-26-18-27-37-60/h15-39,62-77,82-86H,40-47H2,1-14H3/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,82+,83+,84+,85+,86+/m1/s1
• InChIKey: BLOLHMKCRCNZGA-LSTJXYQGSA-N
• XLogP: 9.22
• TPSA: 335.48 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1653.86
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10606551) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](N3C(=O)C(C)=C(C)C3=O)[C@H](O[C@H]3[C@H]4O[C@@H](c5ccccc5)OC[C@H]4O[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](N5C(=O)C(C)=C(C)C5=O)[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H]4COCc4ccccc4)[C@@H]3OC(C)=O)O[C@@H]2COCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is BLOLHMKCRCNZGA-LSTJXYQGSA-N. The full InChI is InChI=1S/C87H104N2O28Si/c1-48-49(2)79(96)88(78(48)95)66-72(102-42-59-34-24-17-25-35-59)68(114-85-76(107-55(8)93)74(106-54(7)92)70(105-53(6)91)64(111-85)46-101-52(5)90)62(44-99-40-57-30-20-15-21-31-57)109-83(66)116-75-71-65(47-104-82(113-71)61-38-28-19-29-39-61)112-86(77(75)108-56(9)94)115-69-63(45-100-41-58-32-22-16-23-33-58)110-84(117-118(13,14)87(10,11)12)67(89-80(97)50(3)51(4)81(89)98)73(69)103-43-60-36-26-18-27-37-60/h15-39,62-77,82-86H,40-47H2,1-14H3/t62-,63-,64-,65-,66-,67-,68-,69-,70+,71+,72-,73-,74+,75+,76-,77-,82+,83+,84+,85+,86+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1653.86 g/mol, XLogP of 9.22, 31 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(2S,4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10606551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).