3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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

C31H31NO9S — CID 155526205

IUPAC3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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
SMILESC[C@]12C[C@@]34C=C(Sc5ccc(C(=O)O)cc5)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/C31H31NO9S/c1-29(10-9-22(34)32-23-19(33)8-7-18(24(23)35)28(39)40)25-20-11-16-12-31(25,14-30(16,2)41-20)13-21(26(29)36)42-17-5-3-15(4-6-17)27(37)38/h3-8,13,16,20,25,33,35H,9-12,14H2,1-2H3,(H,32,34)(H,37,38)(H,39,40)/t16-,20+,25+,29+,30+,31-/m1/s1
InChIKeyCEKVMIDRBKLZDI-LQJIHWANSA-N
MW593.65 g/mol
LogP5.05
Rot. Bonds8

About 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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

3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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 (PubChem CID 155526205) has the molecular formula C31H31NO9S and a molecular weight of 593.65 g/mol. Its IUPAC name is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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.

Molecular Properties

Compound Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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
PubChem CID155526205
Molecular FormulaC31H31NO9S
Molecular Weight593.65 g/mol
Exact Mass593.17
IUPAC Name3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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
SMILESC[C@]12C[C@@]34C=C(Sc5ccc(C(=O)O)cc5)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/C31H31NO9S/c1-29(10-9-22(34)32-23-19(33)8-7-18(24(23)35)28(39)40)25-20-11-16-12-31(25,14-30(16,2)41-20)13-21(26(29)36)42-17-5-3-15(4-6-17)27(37)38/h3-8,13,16,20,25,33,35H,9-12,14H2,1-2H3,(H,32,34)(H,37,38)(H,39,40)/t16-,20+,25+,29+,30+,31-/m1/s1
InChIKeyCEKVMIDRBKLZDI-LQJIHWANSA-N
XLogP5.05
TPSA170.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 55.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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?
The IUPAC name of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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 155526205) is 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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.
What is the SMILES notation for 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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?
The canonical SMILES for 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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 is C[C@]12C[C@@]34C=C(Sc5ccc(C(=O)O)cc5)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)-3-(4-carboxyphenyl)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?
The InChIKey is CEKVMIDRBKLZDI-LQJIHWANSA-N. The full InChI is InChI=1S/C31H31NO9S/c1-29(10-9-22(34)32-23-19(33)8-7-18(24(23)35)28(39)40)25-20-11-16-12-31(25,14-30(16,2)41-20)13-21(26(29)36)42-17-5-3-15(4-6-17)27(37)38/h3-8,13,16,20,25,33,35H,9-12,14H2,1-2H3,(H,32,34)(H,37,38)(H,39,40)/t16-,20+,25+,29+,30+,31-/m1/s1.
What are the key properties of 3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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?
3-[3-[(1R,5S,6R,7S,9S,10S)-3-(4-carboxyphenyl)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 has a molecular weight of 593.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 5 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)-3-(4-carboxyphenyl)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 is sourced from PubChem (CID 155526205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).