3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid

C28H21NO10 — CID 155691847

IUPAC3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)N(C(C)=O)C(=O)c1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H21NO10/c1-13(30)20(12-23(34)35)29(14(2)31)26(36)24-21(33)10-9-19-25(24)38-22-11-15(32)7-8-18(22)28(19)17-6-4-3-5-16(17)27(37)39-28/h3-11,20,32-33H,12H2,1-2H3,(H,34,35)
InChIKeyRLBPSCJXVGJCST-UHFFFAOYSA-N
MW531.47 g/mol
LogP3.09
Rot. Bonds5

About 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid

3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid (PubChem CID 155691847) has the molecular formula C28H21NO10 and a molecular weight of 531.47 g/mol. Its IUPAC name is 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid
PubChem CID155691847
Molecular FormulaC28H21NO10
Molecular Weight531.47 g/mol
Exact Mass531.12
IUPAC Name3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid
SMILESCC(=O)C(CC(=O)O)N(C(C)=O)C(=O)c1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C28H21NO10/c1-13(30)20(12-23(34)35)29(14(2)31)26(36)24-21(33)10-9-19-25(24)38-22-11-15(32)7-8-18(22)28(19)17-6-4-3-5-16(17)27(37)39-28/h3-11,20,32-33H,12H2,1-2H3,(H,34,35)
InChIKeyRLBPSCJXVGJCST-UHFFFAOYSA-N
XLogP3.09
TPSA167.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.47
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid?
The IUPAC name of 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid (CID 155691847) is 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid.
What is the SMILES notation for 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid?
The canonical SMILES for 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid is CC(=O)C(CC(=O)O)N(C(C)=O)C(=O)c1c(O)ccc2c1Oc1cc(O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid?
The InChIKey is RLBPSCJXVGJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO10/c1-13(30)20(12-23(34)35)29(14(2)31)26(36)24-21(33)10-9-19-25(24)38-22-11-15(32)7-8-18(22)28(19)17-6-4-3-5-16(17)27(37)39-28/h3-11,20,32-33H,12H2,1-2H3,(H,34,35).
What are the key properties of 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid?
3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid has a molecular weight of 531.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbonyl)amino]-4-oxopentanoic acid is sourced from PubChem (CID 155691847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).