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

C25H29NO6 — CID 102318474

IUPAC2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
SMILESC[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(CC(C4)[C@H]21)C3
InChIInChI=1S/C25H29NO6/c1-24(6-5-19(29)26-20-17(27)3-2-16(21(20)30)23(31)32)18(28)4-7-25-11-13-8-14(12-25)10-15(9-13)22(24)25/h2-4,7,13-15,22,27,30H,5-6,8-12H2,1H3,(H,26,29)(H,31,32)/t13?,14?,15?,22-,24+,25?/m0/s1
InChIKeyAHOHHOLUYZWALT-URZNANIPSA-N
MW439.51 g/mol
LogP4.10
Rot. Bonds5

About 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

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 (PubChem CID 102318474) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
PubChem CID102318474
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name2,4-dihydroxy-3-[3-[(5S,6R)-5-methyl-4-oxo-5-tetracyclo[7.3.1.17,11.01,6]tetradec-2-enyl]propanoylamino]benzoic acid
SMILESC[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(CC(C4)[C@H]21)C3
InChIInChI=1S/C25H29NO6/c1-24(6-5-19(29)26-20-17(27)3-2-16(21(20)30)23(31)32)18(28)4-7-25-11-13-8-14(12-25)10-15(9-13)22(24)25/h2-4,7,13-15,22,27,30H,5-6,8-12H2,1H3,(H,26,29)(H,31,32)/t13?,14?,15?,22-,24+,25?/m0/s1
InChIKeyAHOHHOLUYZWALT-URZNANIPSA-N
XLogP4.10
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23CC4CC(CC(C4)[C@H]21)C3.
What is the InChIKey of 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?
The InChIKey is AHOHHOLUYZWALT-URZNANIPSA-N. The full InChI is InChI=1S/C25H29NO6/c1-24(6-5-19(29)26-20-17(27)3-2-16(21(20)30)23(31)32)18(28)4-7-25-11-13-8-14(12-25)10-15(9-13)22(24)25/h2-4,7,13-15,22,27,30H,5-6,8-12H2,1H3,(H,26,29)(H,31,32)/t13?,14?,15?,22-,24+,25?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.51 g/mol, XLogP of 4.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102318474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).