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

C33H31NO9 — CID 57334559

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

methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate (PubChem CID 57334559) has the molecular formula C33H31NO9 and a molecular weight of 585.61 g/mol. Its IUPAC name is methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate
• PubChem CID: 57334559
• Molecular Formula: C33H31NO9
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.20
• IUPAC Name: methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate
• SMILES: COC(=O)CCCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
• InChI: InChI=1S/C33H31NO9/c1-17(35)27-22(36)15-25-33(2,31(27)39)29-23(37)14-24(41-3)28(30(29)43-25)32(40)34-16-20-13-18(8-7-11-26(38)42-4)12-19-9-5-6-10-21(19)20/h5-6,9-10,12-15,36-37H,7-8,11,16H2,1-4H3,(H,34,40)/t33-/m1/s1
• InChIKey: KQYAGEZBMPOAKO-MGBGTMOVSA-N
• XLogP: 4.50
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	4.50
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 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate?

The IUPAC name of methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate (CID 57334559) is methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate.

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

The canonical SMILES for methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate is COC(=O)CCCc1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1.

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

The InChIKey is KQYAGEZBMPOAKO-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H31NO9/c1-17(35)27-22(36)15-25-33(2,31(27)39)29-23(37)14-24(41-3)28(30(29)43-25)32(40)34-16-20-13-18(8-7-11-26(38)42-4)12-19-9-5-6-10-21(19)20/h5-6,9-10,12-15,36-37H,7-8,11,16H2,1-4H3,(H,34,40)/t33-/m1/s1.

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

methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate has a molecular weight of 585.61 g/mol, XLogP of 4.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoate is sourced from PubChem (CID 57334559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).