(3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

C29H34N4O9 — CID 170503546

About (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

(3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (PubChem CID 170503546) has the molecular formula C29H34N4O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• PubChem CID: 170503546
• Molecular Formula: C29H34N4O9
• Molecular Weight: 582.61 g/mol
• Exact Mass: 582.23
• IUPAC Name: (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)CN3CCOC3=O)C[C@H]1O2
• InChI: InChI=1S/C29H34N4O9/c1-38-23-12-20-6-5-19(23)13-30-26(34)8-4-18-3-7-22(24(11-18)39-2)41-17-27(35)31-21-14-33(15-25(21)42-20)28(36)16-32-9-10-40-29(32)37/h3,5-7,11-12,21,25H,4,8-10,13-17H2,1-2H3,(H,30,34)(H,31,35)/t21-,25-/m1/s1
• InChIKey: XPHOQYYJTAUFNT-PXDATVDWSA-N
• XLogP: 0.87
• TPSA: 144.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The IUPAC name of (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (CID 170503546) is (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

What is the SMILES notation for (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The canonical SMILES for (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)CN3CCOC3=O)C[C@H]1O2.

What is the InChIKey of (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The InChIKey is XPHOQYYJTAUFNT-PXDATVDWSA-N. The full InChI is InChI=1S/C29H34N4O9/c1-38-23-12-20-6-5-19(23)13-30-26(34)8-4-18-3-7-22(24(11-18)39-2)41-17-27(35)31-21-14-33(15-25(21)42-20)28(36)16-32-9-10-40-29(32)37/h3,5-7,11-12,21,25H,4,8-10,13-17H2,1-2H3,(H,30,34)(H,31,35)/t21-,25-/m1/s1.

What are the key properties of (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

(3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione has a molecular weight of 582.61 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-13,22-dimethoxy-5-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is sourced from PubChem (CID 170503546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).