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

C32H29NO9 — CID 56593160

IUPAC4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid
SMILESCOc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1
InChIKeyAIBZQPUCRUZLOJ-JGCGQSQUSA-N
MW571.58 g/mol
LogP4.41
Rot. Bonds9

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

4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid (PubChem CID 56593160) has the molecular formula C32H29NO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid
PubChem CID56593160
Molecular FormulaC32H29NO9
Molecular Weight571.58 g/mol
Exact Mass571.18
IUPAC Name4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid
SMILESCOc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIInChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1
InChIKeyAIBZQPUCRUZLOJ-JGCGQSQUSA-N
XLogP4.41
TPSA159.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid (CID 56593160) is 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid is COc1cc(O)c2c(c1C(=O)NCc1cc(CCCC(=O)O)cc3ccccc13)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C.
What is the InChIKey of 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid?
The InChIKey is AIBZQPUCRUZLOJ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1.
What are the key properties of 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid?
4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid has a molecular weight of 571.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxodibenzofuran-4-carbonyl]amino]methyl]naphthalen-2-yl]butanoic acid is sourced from PubChem (CID 56593160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).