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

C30H25NO9 — CID 57403752

IUPACmethyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIInChI=1S/C30H25NO9/c1-14(32)23-19(33)12-22-30(2,27(23)35)25-20(34)11-21(38-3)24(26(25)40-22)28(36)31-13-17-10-16(29(37)39-4)9-15-7-5-6-8-18(15)17/h5-12,33-34H,13H2,1-4H3,(H,31,36)/t30-/m1/s1
InChIKeyVEXXUCKBZUYOCF-SSEXGKCCSA-N
MW543.53 g/mol
LogP3.79
Rot. Bonds6

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

methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate (PubChem CID 57403752) has the molecular formula C30H25NO9 and a molecular weight of 543.53 g/mol. Its IUPAC name is methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate
PubChem CID57403752
Molecular FormulaC30H25NO9
Molecular Weight543.53 g/mol
Exact Mass543.15
IUPAC Namemethyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c2ccccc2c1
InChIInChI=1S/C30H25NO9/c1-14(32)23-19(33)12-22-30(2,27(23)35)25-20(34)11-21(38-3)24(26(25)40-22)28(36)31-13-17-10-16(29(37)39-4)9-15-7-5-6-8-18(15)17/h5-12,33-34H,13H2,1-4H3,(H,31,36)/t30-/m1/s1
InChIKeyVEXXUCKBZUYOCF-SSEXGKCCSA-N
XLogP3.79
TPSA148.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate (CID 57403752) is methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate is COC(=O)c1cc(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-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate?
The InChIKey is VEXXUCKBZUYOCF-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H25NO9/c1-14(32)23-19(33)12-22-30(2,27(23)35)25-20(34)11-21(38-3)24(26(25)40-22)28(36)31-13-17-10-16(29(37)39-4)9-15-7-5-6-8-18(15)17/h5-12,33-34H,13H2,1-4H3,(H,31,36)/t30-/m1/s1.
What are the key properties of methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate?
methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate has a molecular weight of 543.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalene-2-carboxylate is sourced from PubChem (CID 57403752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).