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

C24H28N2O6 — CID 25111663

IUPAC3-[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
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKeyKUDPXYYGDAJFNU-OFBLZTNGSA-N
MW440.50 g/mol
LogP2.63
Rot. Bonds5

About 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

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 (PubChem CID 25111663) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID25111663
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[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
SMILESC[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2
InChIInChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29)/t12-,15+,20+,22-,23+,24+/m1/s1
InChIKeyKUDPXYYGDAJFNU-OFBLZTNGSA-N
XLogP2.63
TPSA138.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(N)=O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2.
What is the InChIKey of 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?
The InChIKey is KUDPXYYGDAJFNU-OFBLZTNGSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-22(7-6-17(29)26-18-14(27)4-3-13(19(18)30)21(25)31)16(28)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,27,30H,6-7,9-11H2,1-2H3,(H2,25,31)(H,26,29)/t12-,15+,20+,22-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25111663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).