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

C29H30N2O7S — CID 155565179

IUPAC3-[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
SMILESC[C@]12C[C@@]34C=C(Sc5ccccn5)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/C29H30N2O7S/c1-27(9-8-20(33)31-22-17(32)7-6-16(23(22)34)26(36)37)24-18-11-15-12-29(24,14-28(15,2)38-18)13-19(25(27)35)39-21-5-3-4-10-30-21/h3-7,10,13,15,18,24,32,34H,8-9,11-12,14H2,1-2H3,(H,31,33)(H,36,37)/t15-,18+,24+,27+,28+,29-/m1/s1
InChIKeyPQGOELGGOSLXKN-MWHRVTMQSA-N
MW550.63 g/mol
LogP4.75
Rot. Bonds7

About 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

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 (PubChem CID 155565179) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID155565179
Molecular FormulaC29H30N2O7S
Molecular Weight550.63 g/mol
Exact Mass550.18
IUPAC Name3-[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
SMILESC[C@]12C[C@@]34C=C(Sc5ccccn5)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/C29H30N2O7S/c1-27(9-8-20(33)31-22-17(32)7-6-16(23(22)34)26(36)37)24-18-11-15-12-29(24,14-28(15,2)38-18)13-19(25(27)35)39-21-5-3-4-10-30-21/h3-7,10,13,15,18,24,32,34H,8-9,11-12,14H2,1-2H3,(H,31,33)(H,36,37)/t15-,18+,24+,27+,28+,29-/m1/s1
InChIKeyPQGOELGGOSLXKN-MWHRVTMQSA-N
XLogP4.75
TPSA146.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.63
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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 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-[(5S)-5-methyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanoylamino]benzoic acid
CID 134839875
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
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
3-[3-[(1S,5S,6R,8R)-3-cyclohexylsulfanyl-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 162672038
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
N-(2,6-dihydroxy-3-methylphenyl)-3-[(5S,13S)-5,9,13-trimethyl-4-oxo-8-oxatetracyclo[7.2.1.17,10.01,6]tridec-2-en-5-yl]propanamide
CID 58130676
3-[3-[(1S)-1,4-dimethyl-2-oxocyclohex-3-en-1-yl]propanoylamino]-2,4-dihydroxybenzoic acid
CID 25111816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12C[C@@]34C=C(Sc5ccccn5)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 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?
The InChIKey is PQGOELGGOSLXKN-MWHRVTMQSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-27(9-8-20(33)31-22-17(32)7-6-16(23(22)34)26(36)37)24-18-11-15-12-29(24,14-28(15,2)38-18)13-19(25(27)35)39-21-5-3-4-10-30-21/h3-7,10,13,15,18,24,32,34H,8-9,11-12,14H2,1-2H3,(H,31,33)(H,36,37)/t15-,18+,24+,27+,28+,29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.63 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155565179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).