[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate

C39H42FN3O18 — CID 11629308

About [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate

[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate (PubChem CID 11629308) has the molecular formula C39H42FN3O18 and a molecular weight of 859.77 g/mol. Its IUPAC name is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate.

Molecular Properties

• Compound Name: [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate
• PubChem CID: 11629308
• Molecular Formula: C39H42FN3O18
• Molecular Weight: 859.77 g/mol
• Exact Mass: 859.24
• IUPAC Name: [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)[C@@H](NC(=O)Cn1cc(F)c(=O)[nH]c1=O)[C@@H](C)O
• InChI: InChI=1S/C39H42FN3O18/c1-14(44)29(41-26(45)10-43-9-20(40)35(48)42-39(43)51)37(50)60-33-23(52-3)5-16(6-24(33)53-4)27-17-7-21-22(57-13-56-21)8-18(17)32(19-11-55-36(49)28(19)27)61-38-31(47)30(46)34-25(59-38)12-54-15(2)58-34/h5-9,14-15,19,25,27-32,34,38,44,46-47H,10-13H2,1-4H3,(H,41,45)(H,42,48,51)/t14-,15-,19+,25-,27-,28+,29+,30-,31-,32-,34-,38+/m1/s1
• InChIKey: LEGSTMJJRRGXJD-OTFBCMFOSA-N
• XLogP: -0.91
• TPSA: 271.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.77
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate?

The IUPAC name of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate (CID 11629308) is [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate.

What is the SMILES notation for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate?

The canonical SMILES for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)[C@@H](NC(=O)Cn1cc(F)c(=O)[nH]c1=O)[C@@H](C)O.

What is the InChIKey of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate?

The InChIKey is LEGSTMJJRRGXJD-OTFBCMFOSA-N. The full InChI is InChI=1S/C39H42FN3O18/c1-14(44)29(41-26(45)10-43-9-20(40)35(48)42-39(43)51)37(50)60-33-23(52-3)5-16(6-24(33)53-4)27-17-7-21-22(57-13-56-21)8-18(17)32(19-11-55-36(49)28(19)27)61-38-31(47)30(46)34-25(59-38)12-54-15(2)58-34/h5-9,14-15,19,25,27-32,34,38,44,46-47H,10-13H2,1-4H3,(H,41,45)(H,42,48,51)/t14-,15-,19+,25-,27-,28+,29+,30-,31-,32-,34-,38+/m1/s1.

What are the key properties of [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate?

[4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate has a molecular weight of 859.77 g/mol, XLogP of -0.91, 11 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenyl] (2S,3R)-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 11629308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).