4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid

C28H38O8 — CID 172799055

IUPAC4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
SMILESCC1CCCC=CC=CC(O)CC(O)CC=C/C=C/C(OC(=O)CCC(=O)O)CC=CC=CC(=O)O1
InChIInChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2?,9-5?,11-6?,14-8?,16-10+,18-12?
InChIKeyQPJULYYJHQTWML-XWCDGPCSSA-N
MW502.60 g/mol
LogP4.11
Rot. Bonds4

About 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid

4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid (PubChem CID 172799055) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
PubChem CID172799055
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid
SMILESCC1CCCC=CC=CC(O)CC(O)CC=C/C=C/C(OC(=O)CCC(=O)O)CC=CC=CC(=O)O1
InChIInChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2?,9-5?,11-6?,14-8?,16-10+,18-12?
InChIKeyQPJULYYJHQTWML-XWCDGPCSSA-N
XLogP4.11
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid (CID 172799055) is 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid is CC1CCCC=CC=CC(O)CC(O)CC=C/C=C/C(OC(=O)CCC(=O)O)CC=CC=CC(=O)O1.
What is the InChIKey of 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid?
The InChIKey is QPJULYYJHQTWML-XWCDGPCSSA-N. The full InChI is InChI=1S/C28H38O8/c1-22-13-7-3-2-4-8-14-23(29)21-24(30)15-9-5-10-16-25(36-28(34)20-19-26(31)32)17-11-6-12-18-27(33)35-22/h2,4-6,8-12,14,16,18,22-25,29-30H,3,7,13,15,17,19-21H2,1H3,(H,31,32)/b4-2?,9-5?,11-6?,14-8?,16-10+,18-12?.
What are the key properties of 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid?
4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid has a molecular weight of 502.60 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(9E)-14,16-dihydroxy-24-methyl-2-oxo-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-8-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 172799055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).