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

C24H29NO7 — CID 101410134

IUPAC2,4-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
SMILESC[C@@]12C[C@]34CC=C(O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](C[C@H]1C4)O2
InChIInChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,12,15,20,26-27,29H,6-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m0/s1
InChIKeySWHXVYIMQRFWKE-KZKYSYIKSA-N
MW443.50 g/mol
LogP3.94
Rot. Bonds5

About 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

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 (PubChem CID 101410134) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID101410134
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name2,4-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
SMILESC[C@@]12C[C@]34CC=C(O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](C[C@H]1C4)O2
InChIInChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,12,15,20,26-27,29H,6-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m0/s1
InChIKeySWHXVYIMQRFWKE-KZKYSYIKSA-N
XLogP3.94
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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
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
3-[3-[(1R,5S,6R,7S,9S,10S)-3-[4-(3-aminoprop-1-ynyl)phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155523096
3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-3-pyridin-2-ylsulfanyl-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155565179
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S)-2,5,9-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
CID 58130688
3-[3-[(1R,5S,6R,7S,9S,10S)-5,9-dimethyl-3-[4-[(E)-3-(methylamino)-3-oxoprop-1-enyl]phenyl]sulfanyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 155518464
2,4-dihydroxy-3-[3-[(1R,5S,6R,7S,9S,10S)-3-[3-[2-(4-methoxyphenyl)ethynyl]phenyl]sulfanyl-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 155519285
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12C[C@]34CC=C(O)[C@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@H]3[C@@H](C[C@H]1C4)O2.
What is the InChIKey of 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?
The InChIKey is SWHXVYIMQRFWKE-KZKYSYIKSA-N. The full InChI is InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,12,15,20,26-27,29H,6-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101410134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).