methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate

C32H30N2O8 — CID 125429600

About methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate (PubChem CID 125429600) has the molecular formula C32H30N2O8 and a molecular weight of 570.60 g/mol. Its IUPAC name is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
• PubChem CID: 125429600
• Molecular Formula: C32H30N2O8
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.20
• IUPAC Name: methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
• SMILES: COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C32H30N2O8/c1-15-28(37)25-19(13-33-15)14-42-31(25)23-11-20(16(2)35)29(38)26(30(23)39)21(12-24(36)41-3)22-10-18-7-4-6-17-8-5-9-34(27(17)18)32(22)40/h4,6-7,10-11,13,21,31,37-39H,5,8-9,12,14H2,1-3H3/t21-,31-/m0/s1
• InChIKey: FYOBMJRYQCAUPJ-BGOLNKOXSA-N
• XLogP: 4.29
• TPSA: 148.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate (CID 125429600) is methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate is COC(=O)C[C@H](c1c(O)c(C(C)=O)cc([C@@H]2OCc3cnc(C)c(O)c32)c1O)c1cc2cccc3c2n(c1=O)CCC3.

What is the InChIKey of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?

The InChIKey is FYOBMJRYQCAUPJ-BGOLNKOXSA-N. The full InChI is InChI=1S/C32H30N2O8/c1-15-28(37)25-19(13-33-15)14-42-31(25)23-11-20(16(2)35)29(38)26(30(23)39)21(12-24(36)41-3)22-10-18-7-4-6-17-8-5-9-34(27(17)18)32(22)40/h4,6-7,10-11,13,21,31,37-39H,5,8-9,12,14H2,1-3H3/t21-,31-/m0/s1.

What are the key properties of methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate?

methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate has a molecular weight of 570.60 g/mol, XLogP of 4.29, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-acetyl-2,6-dihydroxy-5-[(1S)-7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl]phenyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate is sourced from PubChem (CID 125429600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).