methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate

C32H29NO9 — CID 56593159

About methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate

methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate (PubChem CID 56593159) has the molecular formula C32H29NO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate
• PubChem CID: 56593159
• Molecular Formula: C32H29NO9
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.18
• IUPAC Name: methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate
• SMILES: COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
• InChI: InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1
• InChIKey: BLDDPMYSIQFXOT-JGCGQSQUSA-N
• XLogP: 4.11
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate?

The IUPAC name of methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate (CID 56593159) is methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate.

What is the SMILES notation for methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate?

The canonical SMILES for methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate is COC(=O)CCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1.

What is the InChIKey of methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate?

The InChIKey is BLDDPMYSIQFXOT-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)38)28-22(36)13-23(40-3)27(29(28)42-24)31(39)33-15-19-12-17(9-10-25(37)41-4)11-18-7-5-6-8-20(18)19/h5-8,11-14,35-36H,9-10,15H2,1-4H3,(H,33,39)/t32-/m1/s1.

What are the key properties of methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate?

methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate has a molecular weight of 571.58 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]propanoate is sourced from PubChem (CID 56593159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).