methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

C31H30N2O9 — CID 124939003

About methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate

methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (PubChem CID 124939003) has the molecular formula C31H30N2O9 and a molecular weight of 574.59 g/mol. Its IUPAC name is methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• PubChem CID: 124939003
• Molecular Formula: C31H30N2O9
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.20
• IUPAC Name: methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
• SMILES: COC(=O)C[C@@H](c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O
• InChI: InChI=1S/C31H30N2O9/c1-39-19-6-7-26-22(9-19)29(37)23(16-41-26)21(11-28(36)40-2)31-30(38)25(34)10-20(42-31)15-32-12-17-8-18(14-32)24-4-3-5-27(35)33(24)13-17/h3-7,9-10,16-18,21,38H,8,11-15H2,1-2H3/t17-,18+,21+/m0/s1
• InChIKey: CGKBWSRNYLRRNW-WAOWUJCRSA-N
• XLogP: 2.94
• TPSA: 141.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The IUPAC name of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate (CID 124939003) is methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate.

What is the SMILES notation for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The canonical SMILES for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is COC(=O)C[C@@H](c1oc(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc(=O)c1O)c1coc2ccc(OC)cc2c1=O.

What is the InChIKey of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

The InChIKey is CGKBWSRNYLRRNW-WAOWUJCRSA-N. The full InChI is InChI=1S/C31H30N2O9/c1-39-19-6-7-26-22(9-19)29(37)23(16-41-26)21(11-28(36)40-2)31-30(38)25(34)10-20(42-31)15-32-12-17-8-18(14-32)24-4-3-5-27(35)33(24)13-17/h3-7,9-10,16-18,21,38H,8,11-15H2,1-2H3/t17-,18+,21+/m0/s1.

What are the key properties of methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate?

methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate has a molecular weight of 574.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate is sourced from PubChem (CID 124939003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).