[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

C30H39NO7 — CID 90441611

About [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate

[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (PubChem CID 90441611) has the molecular formula C30H39NO7 and a molecular weight of 525.64 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
• PubChem CID: 90441611
• Molecular Formula: C30H39NO7
• Molecular Weight: 525.64 g/mol
• Exact Mass: 525.27
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate
• SMILES: CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H]([C@@H](C)C(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1
• InChI: InChI=1S/C30H39NO7/c1-16(2)18(4)26-19(5)27(35-20(6)32)28(36-21(7)33)30(38-26)37-25-13-12-23(14-17(25)3)22-10-9-11-24(15-22)29(34)31-8/h9-16,18-19,26-28,30H,1-8H3,(H,31,34)/t18-,19+,26+,27-,28-,30-/m0/s1
• InChIKey: NOHKLSPRCOQRCB-VNTIPLQZSA-N
• XLogP: 4.92
• TPSA: 100.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate (CID 90441611) is [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is CNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H]([C@@H](C)C(C)C)[C@@H](C)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c(C)c2)c1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

The InChIKey is NOHKLSPRCOQRCB-VNTIPLQZSA-N. The full InChI is InChI=1S/C30H39NO7/c1-16(2)18(4)26-19(5)27(35-20(6)32)28(36-21(7)33)30(38-26)37-25-13-12-23(14-17(25)3)22-10-9-11-24(15-22)29(34)31-8/h9-16,18-19,26-28,30H,1-8H3,(H,31,34)/t18-,19+,26+,27-,28-,30-/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate?

[(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate has a molecular weight of 525.64 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-3-methyl-2-[(2S)-3-methylbutan-2-yl]-6-[2-methyl-4-[3-(methylcarbamoyl)phenyl]phenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 90441611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).