(3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H39FN2O15 — CID 59981734

About (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 59981734) has the molecular formula C41H39FN2O15 and a molecular weight of 818.76 g/mol. Its IUPAC name is (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 59981734
• Molecular Formula: C41H39FN2O15
• Molecular Weight: 818.76 g/mol
• Exact Mass: 818.23
• IUPAC Name: (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc([C@@H]2c3cc4c(cc3C(Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)N(C)c1ccccc1O[C@@H]1OC(C(=O)O)[C@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C41H39FN2O15/c1-44(24-6-4-5-7-25(24)57-40-35(47)33(45)34(46)37(58-40)38(48)49)41(51)59-36-28(52-2)12-18(13-29(36)53-3)30-21-14-26-27(56-17-55-26)15-22(21)32(23-16-54-39(50)31(23)30)43-20-10-8-19(42)9-11-20/h4-15,23,30-35,37,40,43,45-47H,16-17H2,1-3H3,(H,48,49)/t23-,30+,31-,32?,33?,34+,35+,37?,40+/m0/s1
• InChIKey: JJBFBXWELMDAPK-UXDKRKKOSA-N
• XLogP: 3.57
• TPSA: 221.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.76
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 59981734) is (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1cc([C@@H]2c3cc4c(cc3C(Nc3ccc(F)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)N(C)c1ccccc1O[C@@H]1OC(C(=O)O)[C@H](O)C(O)[C@H]1O.

What is the InChIKey of (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is JJBFBXWELMDAPK-UXDKRKKOSA-N. The full InChI is InChI=1S/C41H39FN2O15/c1-44(24-6-4-5-7-25(24)57-40-35(47)33(45)34(46)37(58-40)38(48)49)41(51)59-36-28(52-2)12-18(13-29(36)53-3)30-21-14-26-27(56-17-55-26)15-22(21)32(23-16-54-39(50)31(23)30)43-20-10-8-19(42)9-11-20/h4-15,23,30-35,37,40,43,45-47H,16-17H2,1-3H3,(H,48,49)/t23-,30+,31-,32?,33?,34+,35+,37?,40+/m0/s1.

What are the key properties of (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 818.76 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,6S)-6-[2-[[4-[(5aS,8aR,9R)-5-(4-fluoroanilino)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-9-yl]-2,6-dimethoxyphenoxy]carbonyl-methylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 59981734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).