2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid

C23H25NO7 — CID 134839875

IUPAC2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
SMILESCC1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(OC4C2)C31
InChIInChI=1S/C23H25NO7/c1-22(6-5-17(27)24-18-13(25)3-2-12(19(18)28)21(29)30)16(26)4-7-23-9-11-8-14(20(22)23)31-15(11)10-23/h2-4,7,11,14-15,20,25,28H,5-6,8-10H2,1H3,(H,24,27)(H,29,30)
InChIKeyCFGAPFKNXHDCCU-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.84
Rot. Bonds5

About 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid

2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid (PubChem CID 134839875) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
PubChem CID134839875
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
SMILESCC1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(OC4C2)C31
InChIInChI=1S/C23H25NO7/c1-22(6-5-17(27)24-18-13(25)3-2-12(19(18)28)21(29)30)16(26)4-7-23-9-11-8-14(20(22)23)31-15(11)10-23/h2-4,7,11,14-15,20,25,28H,5-6,8-10H2,1H3,(H,24,27)(H,29,30)
InChIKeyCFGAPFKNXHDCCU-UHFFFAOYSA-N
XLogP2.84
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 102318474
2,4-dihydroxy-3-[3-[(5R,6S,9S,11R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 25111815
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
CID 16755691
3-[3-[(1S,5S,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl](113C)propanoylamino]-2,4-dihydroxy(3,5-13C2)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 101454486
3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzamide
CID 25111663
2-[[3-[3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoyl]amino]acetic acid
CID 170456046
methyl 3-[3-[(1S,5S,7S,9R)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoate
CID 54584997
2,4-dihydroxy-3-[3-[(1S,5S,10S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 139588697
2,4-dihydroxy-3-[3-[(1R,5S,8R)-11-hydroxy-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]benzoic acid
CID 134828048
3-[3-(5,9-dimethyl-4-oxo-2-phenyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl)propanoylamino]-2,4-dihydroxybenzoic acid
CID 46830201
2,4-dihydroxy-3-[3-[(1R,5R,6S,7R,9R,10R)-4-hydroxy-5,9-dimethyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-3-en-5-yl]propanoylamino]benzoic acid
CID 101410134
methyl 2,4-dihydroxy-3-[3-[(5S)-10-hydroxy-10-(hydroxymethyl)-5-methyl-4-oxo-5-tricyclo[7.2.1.01,6]dodec-2-enyl]propanoylamino]benzoate
CID 54586932

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid (CID 134839875) is 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid is CC1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(OC4C2)C31.
What is the InChIKey of 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
The InChIKey is CFGAPFKNXHDCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-22(6-5-17(27)24-18-13(25)3-2-12(19(18)28)21(29)30)16(26)4-7-23-9-11-8-14(20(22)23)31-15(11)10-23/h2-4,7,11,14-15,20,25,28H,5-6,8-10H2,1H3,(H,24,27)(H,29,30).
What are the key properties of 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid?
2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid has a molecular weight of 427.45 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3-[3-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 134839875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).