2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid

C24H27NO7 — CID 162677196

IUPAC2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid
SMILESC=C1C[C@@]23CC[C@@H]1C[C@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1O[C@@H]13
InChIInChI=1S/C24H27NO7/c1-11-10-24-8-5-12(11)9-15(24)23(2,20(29)19-21(24)32-19)7-6-16(27)25-17-14(26)4-3-13(18(17)28)22(30)31/h3-4,12,15,19,21,26,28H,1,5-10H2,2H3,(H,25,27)(H,30,31)/t12-,15+,19+,21+,23+,24+/m1/s1
InChIKeyCOJYQISVXAULDA-PBXYHTHBSA-N
MW441.48 g/mol
LogP3.23
Rot. Bonds5

About 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid

2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid (PubChem CID 162677196) has the molecular formula C24H27NO7 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid
PubChem CID162677196
Molecular FormulaC24H27NO7
Molecular Weight441.48 g/mol
Exact Mass441.18
IUPAC Name2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid
SMILESC=C1C[C@@]23CC[C@@H]1C[C@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1O[C@@H]13
InChIInChI=1S/C24H27NO7/c1-11-10-24-8-5-12(11)9-15(24)23(2,20(29)19-21(24)32-19)7-6-16(27)25-17-14(26)4-3-13(18(17)28)22(30)31/h3-4,12,15,19,21,26,28H,1,5-10H2,2H3,(H,25,27)(H,30,31)/t12-,15+,19+,21+,23+,24+/m1/s1
InChIKeyCOJYQISVXAULDA-PBXYHTHBSA-N
XLogP3.23
TPSA136.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid?
The IUPAC name of 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid (CID 162677196) is 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid.
What is the SMILES notation for 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid?
The canonical SMILES for 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid is C=C1C[C@@]23CC[C@@H]1C[C@H]2[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)C(=O)[C@@H]1O[C@@H]13.
What is the InChIKey of 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid?
The InChIKey is COJYQISVXAULDA-PBXYHTHBSA-N. The full InChI is InChI=1S/C24H27NO7/c1-11-10-24-8-5-12(11)9-15(24)23(2,20(29)19-21(24)32-19)7-6-16(27)25-17-14(26)4-3-13(18(17)28)22(30)31/h3-4,12,15,19,21,26,28H,1,5-10H2,2H3,(H,25,27)(H,30,31)/t12-,15+,19+,21+,23+,24+/m1/s1.
What are the key properties of 2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid?
2,4-dihydroxy-3-[3-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid has a molecular weight of 441.48 g/mol, XLogP of 3.23, 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-[(1S,2R,4R,6S,7R,9R)-6-methyl-10-methylidene-5-oxo-3-oxatetracyclo[7.2.2.01,7.02,4]tridecan-6-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 162677196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).